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| SMILES: | s1cc[n+]2cc(n(c12)CCCCS(=O)(=O)[O-])CNC(=O)c1ccccc1 |
| InChI: | InChI=1/C17H19N3O4S2/c21-16(14-6-2-1-3-7-14)18-12-15-13-19-9-10-25-17(19)20(15)8-4-5-11-26(22,23)24/h1-3,6-7,9-10,13H,4-5,8,11-12H2,(H-,18,21,22,23,24) |
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Potential Energy Epot(MMFF94)=43.8191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.488 g/mol | logS: -3.84614 | SlogP: 2.0765 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170014 | Sterimol/B1: 3.11486 | Sterimol/B2: 4.05076 | Sterimol/B3: 5.31592 | |||
| Sterimol/B4: 9.07133 | Sterimol/L: 14.5966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.164 | Positive charged surface: 331.97 | Negative charged surface: 275.194 | Volume: 343.5 | |||
| Hydrophobic surface: 425.08 | Hydrophilic surface: 182.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| 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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