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| SMILES: | s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O5S2/c1-12-5-4-8-20(10-12)27(24,25)13-9-16(26-11-13)17(21)19-15-7-3-2-6-14(15)18(22)23/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,19,21)(H,22,23)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=24.4445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.491 g/mol | logS: -4.26087 | SlogP: 1.7845 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1082 | Sterimol/B1: 1.98456 | Sterimol/B2: 3.37629 | Sterimol/B3: 5.77471 | |||
| Sterimol/B4: 7.68158 | Sterimol/L: 16.5043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.405 | Positive charged surface: 322.919 | Negative charged surface: 289.486 | Volume: 349.625 | |||
| Hydrophobic surface: 424.619 | Hydrophilic surface: 187.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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