No. | Descriptors | ACD | MDDR | TCMCD | |||||
---|---|---|---|---|---|---|---|---|---|
 |  | 1 | 2 | 3 | 1 | 2 | 1 | 2 | 3 |
 |  | <600 | <800 | <600 | <600 | <800 | <600 | <800 | <600 |
1 | AlogP | 2.29 | 2.30 | 3.84 | 3.24 | 3.30 | 2.84 | 2.73 | 3.02 |
2 | logD7.4 | 1.78 | 1.79 | 3.45 | 2.71 | 2.77 | 2.53 | 2.41 | 2.71 |
3 | logS | −3.76 | −3.79 | −6.00 | −5.51 | −5.76 | −4.34 | −4.41 | −4.71 |
4 | MW | 270 | 272 | 398 | 400 | 425 | 366 | 403 | 400 |
5 | N HBA | 3.22 | 3.24 | 4.41 | 4.83 | 5.22 | 5.27 | 6.32 | 5.82 |
6 | N HBD | 1.25 | 1.26 | 1.24 | 1.64 | 1.82 | 2.12 | 2.72 | 2.33 |
7 | N rot | 4.28 | 4.32 | 6.08 | 6.45 | 7.02 | 4.44 | 5.08 | 4.88 |
8 | PSA | 61.4 | 61.8 | 81.3 | 88.2 | 95.4 | 84.5 | 99.7 | 92.4 |
9 | N HBAL | 3.88 | 3.90 | 5.33 | 6.02 | 6.51 | 5.50 | 6.48 | 6.04 |
10 | N HBDL | 1.54 | 1.55 | 1.39 | 1.83 | 2.01 | 2.14 | 2.74 | 2.35 |
11 | MSA | 262 | 264 | 365 | 382 | 406 | 358 | 394 | 390 |
12 | N C | 13.5 | 13.6 | 19.6 | 21.2 | 22.4 | 20.3 | 22.4 | 22.2 |
13 | N N | 1.94 | 1.94 | 2.30 | 2.89 | 3.03 | 0.477 | 0.300 | 0.459 |
14 | N O | 1.94 | 1.96 | 3.03 | 3.12 | 3.48 | 5.03 | 6.18 | 5.59 |
15 | N Halogen | 0.655 | 0.658 | 1.12 | 0.647 | 0.664 | 0.139 | 0.0130 | 0.154 |
16 | N Atom | 18.3 | 18.4 | 26.5 | 28.2 | 29.9 | 26.1 | 28.9 | 28.5 |
17 | N Bonds | 19.2 | 19.3 | 28.5 | 30.6 | 32.5 | 28.3 | 31.5 | 31.0 |
18 | N positive | 0.0478 | 0.048 | 0.0706 | 0.0519 | 0.056 | 0.0348 | 0.017 | 0.0347 |
19 | N negative | 0.0508 | 0.052 | 0.0797 | 0.0696 | 0.074 | 0.0341 | 0.012 | 0.0341 |
20 | N Spiro | 0.00428 | 0.0040 | 0.0101 | 0.0200 | 0.021 | 0.0388 | 0.042 | 0.0459 |
21 | N BHA | 0.0229 | 0.0240 | 0.0355 | 0.106 | 0.121 | 0.456 | 0.542 | 0.503 |
22 | N Ringb | 10.6 | 10.7 | 16.8 | 18.6 | 19.3 | 16.9 | 18.7 | 18.5 |
23 | N aromatic | 8.16 | 8.19 | 13.0 | 12.4 | 12.7 | 5.79 | 6.01 | 6.07 |
24 | N Bridge | 0.0880 | 0.0930 | 0.139 | 0.456 | 0.555 | 1.75 | 2.13 | 1.92 |
25 | N Rings | 1.92 | 1.93 | 3.00 | 3.41 | 3.52 | 3.27 | 3.59 | 3.58 |
26 | N AR | 1.43 | 1.44 | 2.27 | 2.19 | 2.25 | 0.999 | 1.03 | 1.05 |
27 | N RA | 1.65 | 1.66 | 2.43 | 2.52 | 2.59 | 1.51 | 1.67 | 1.61 |
28 | N R3 | 0.0407 | 0.041 | 0.0198 | 0.0401 | 0.043 | 0.0770 | 0.0721 | 0.0823 |
29 | N R4 | 0.00864 | 0.0090 | 0.00635 | 0.0427 | 0.044 | 0.0111 | 0.0120 | 0.0103 |
30 | N R5 | 0.474 | 0.475 | 0.644 | 0.815 | 0.825 | 0.705 | 0.696 | 0.762 |
31 | N R6 | 1.38 | 1.38 | 2.31 | 2.44 | 2.53 | 2.35 | 2.68 | 2.59 |
32 | N R7 | 0.0154 | 0.015 | 0.0193 | 0.0625 | 0.062 | 0.0693 | 0.064 | 0.0735 |
33 | N R8 | 0.00202 | 0.0020 | 0.00148 | 0.00356 | 0.0040 | 0.0128 | 0.020 | 0.0152 |
34 | N R9+ | 6.21E-4 | 8.27E-4 | 0.00285 | 0.00620 | 0.018 | 0.0425 | 0.043 | 0.0446 |
35 | N Chains | 21.0 | 21.1 | 26.7 | 30.6 | 32.7 | 33.3 | 37.3 | 36.5 |
36 | N ChainA | 8.51 | 8.55 | 12.7 | 13.5 | 14.0 | 12.0 | 13.3 | 13.1 |
37 | N Stereo | 0.550 | 0.561 | 0.720 | 1.25 | 1.49 | 4.14 | 5.12 | 4.76 |
38 | N StereoB | 0.163 | 0.166 | 0.442 | 0.493 | 0.524 | 1.06 | 1.09 | 1.13 |
39 | SC0 | 18.3 | 18.4 | 26.5 | 28.2 | 29.9 | 26.0 | 28.9 | 28.4 |
40 | SC1 | 19.2 | 19.3 | 28.5 | 30.6 | 32.5 | 28.3 | 31.5 | 31.0 |
41 | SC2 | 26.1 | 26.3 | 40.0 | 43.2 | 45.9 | 42.9 | 48.1 | 47.4 |
42 | SC3P | 32.0 | 32.3 | 51.5 | 56.5 | 60.0 | 60.0 | 67.8 | 66.9 |
43 | SC3C | 6.20 | 6.25 | 9.88 | 10.7 | 11.5 | 13.6 | 15.4 | 15.4 |
44 | SC3CH | 0.0407 | 0.041 | 0.0198 | 0.0401 | 0.043 | 0.0770 | 0.072 | 0.0823 |