Table 1 List of properties and flags that are automatically calculated when importing new molecules

Reactive

Reactive compounds (15)

[12]

Warhead

Warhead compounds (20)

[12]

PAINS <15

Pan Assay Interference Compounds (409)

[13]

PAINS <150

Pan Assay Interference Compounds (55)

[13]

PAINS >150

Pan Assay Interference Compounds (16)

[13]

RO5

Lipinski’s rule of 5 *

[14]

RO3

Fragment rule of 3 *

[40]

Exotic

Unrecognised atom type *

-

Salt

Disconnected structures

-

Weight

Molecular weight

-

LogP

Caculated logP *

-

Heavy atoms

Number of heavy atoms

-

HBA

Number of hydrogen bond acceptors *

-

HBD

Number of hydrogen bond donors *

-

Halogens

Number of halogen atoms

-

Rot. Bonds

Number of rotatable bonds *

-

Ring count

Number of rings (SSSR)

-

Max Ring size

Maximum size of rings

-