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| SMILES: | s1cccc1C(=O)N1CCCC1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C17H19N3O4S2/c18-26(23,24)13-7-5-12(6-8-13)11-19-16(21)14-3-1-9-20(14)17(22)15-4-2-10-25-15/h2,4-8,10,14H,1,3,9,11H2,(H3,18,19,21,23,24)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.0162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.48 g/mol | logS: -3.97554 | SlogP: 1.9071 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502894 | Sterimol/B1: 2.95999 | Sterimol/B2: 3.18442 | Sterimol/B3: 4.6066 | |||
| Sterimol/B4: 6.52517 | Sterimol/L: 19.6612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.446 | Positive charged surface: 310.886 | Negative charged surface: 323.56 | Volume: 337.375 | |||
| Hydrophobic surface: 462.921 | Hydrophilic surface: 171.525 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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