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| SMILES: | s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)C)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C21H26N4O5S2/c1-14(26)25-10-9-16(24-32(29,30)19-8-5-11-31-19)13-18(25)21(28)23-17(20(22)27)12-15-6-3-2-4-7-15/h2-8,11,16-18,24H,9-10,12-13H2,1H3,(H2,22,27)(H,23,28)/t16-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.594 g/mol | logS: -4.09469 | SlogP: 0.61867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0993455 | Sterimol/B1: 2.03413 | Sterimol/B2: 3.16849 | Sterimol/B3: 4.74944 | |||
| Sterimol/B4: 12.052 | Sterimol/L: 15.2478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.252 | Positive charged surface: 387.413 | Negative charged surface: 304.839 | Volume: 417.125 | |||
| Hydrophobic surface: 504.13 | Hydrophilic surface: 188.122 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.