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| SMILES: | s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1cc(ccc1)C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O5S2/c1-12-4-3-7-20(10-12)27(24,25)15-9-16(26-11-15)17(21)19-14-6-2-5-13(8-14)18(22)23/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,19,21)(H,22,23)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=34.8235 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: 0.087847 | Sterimol/B1: 1.98873 | Sterimol/B2: 3.54659 | Sterimol/B3: 5.45432 | |||
| Sterimol/B4: 7.90192 | Sterimol/L: 17.0117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.616 | Positive charged surface: 316.923 | Negative charged surface: 305.693 | Volume: 351.75 | |||
| Hydrophobic surface: 411.511 | Hydrophilic surface: 211.105 | |||||
| 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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