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| SMILES: | s1cccc1S(=O)(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N |
| InChI: | InChI=1/C21H25N3O7S2/c1-31-14-6-4-12(5-7-14)9-16(20(22)27)23-21(28)13-10-15(19(26)17(25)11-13)24-33(29,30)18-3-2-8-32-18/h2-8,10,15-17,19,24-26H,9,11H2,1H3,(H2,22,27)(H,23,28)/t15-,16+,17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.7552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.577 g/mol | logS: -3.65984 | SlogP: -0.33173 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.203903 | Sterimol/B1: 2.52169 | Sterimol/B2: 4.13244 | Sterimol/B3: 7.37155 | |||
| Sterimol/B4: 8.16073 | Sterimol/L: 17.0277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.918 | Positive charged surface: 425.815 | Negative charged surface: 305.102 | Volume: 424.5 | |||
| Hydrophobic surface: 438.916 | Hydrophilic surface: 292.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.