FOSA Hydrophobic Component of the SASA (Saturated Carbon and Attached Hydrogen)

Table S2: Physico-Chemical Descriptors of top hit heterocyclic compounds
S.No. / Property / Zc-49775260 / Pc-44415375 / Pc-44215930 / Cb-832054 / Cb-2082655 / Drug Like Range
1 / Metabolism likely / alpha hydroxylation of cyclic ether / alpha hydroxylation of cyclic ether / alpha hydroxylation of cyclic ether / alpha hydroxylation of cyclic ether / alpha, beta dehydrogenation at carbonyl
2 / Reactive FG / phosphonate or relative
anhydride or analog / phosphonate or relative
anhydride or analog / phosphonate or relative
anhydride or analog / phosphonate or relative
anhydride or analog
3 / Molecular Weight / 565.326 / 496.350 / 389.410 / 507.183 / 975.877* / ( 130.0 / 725.0)
4 / Dipole Moment (D) / 6.741 / 10.535 / 6.145 / 14.120* / 24.670* / ( 1.0 / 12.5)
5 / Total SASA / 665.026 / 661.457 / 651.514 / 658.402 / 1295.660* / ( 300.0 /1000.0)
6 / Hydrophobic SASA(FOSA) / 186.044 / 306.676 / 368.458 / 49.397 / 747.647 / ( 0.0 / 750.0)
7 / Hydrophilic SASA(FISA) / 359.082* / 272.183 / 150.799 / 500.939* / 458.770* / ( 7.0 / 330.0)
8 / Molecular Volume (A^3) / 1296.282 / 1272.744 / 1177.417 / 1175.662 / 2596.228* / ( 500.0 /2000.0)
9 / Ionization Potential (eV) / 8.629 / 8.226 / 8.723 / 8.048 / 7.548* / ( 7.9 / 10.5)
10 / QP log P for octanol/water / -2.604* / -0.046 / 0.456 / -1.793 / 0.785M / ( -2.0 / 6.5)
11 / QP log S for aqueous solubility / 0.005 / -0.233 / -2.814 / -0.882 / -2.337M / ( -6.5 / 0.5)

Note: Asterisks (*) indicates the number of property or descriptor values fall outside the 95% range of similar values for known drugs.

SASA Total solvent accessible surface area (SASA) in square angstroms using a probe with a 1.4 Å radius.

FOSA Hydrophobic component of the SASA (saturated carbon and attached hydrogen).

FISA Hydrophilic component of the SASA (SASA on N, O, and H on heteroatoms).

Molecular Volume Total solvent-accessible volume in cubic angstroms using a probe with a 1.4 Å radius.

IP(ev) PM3 calculated ionization potential.

QPlogPo/w Predicted octanol/water partition coefficient.

QPlogS Predicted aqueous solubility, log S. S in mol dm–3 is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid.