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| SMILES: | s1cc[n+]2cc(n(c12)CCCS(=O)(=O)[O-])CNC(=O)c1ccccc1 |
| InChI: | InChI=1/C16H17N3O4S2/c20-15(13-5-2-1-3-6-13)17-11-14-12-18-8-9-24-16(18)19(14)7-4-10-25(21,22)23/h1-3,5-6,8-9,12H,4,7,10-11H2,(H-,17,20,21,22,23) |
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Potential Energy Epot(MMFF94)=24.2828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.461 g/mol | logS: -3.64437 | SlogP: 1.6864 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168941 | Sterimol/B1: 2.73836 | Sterimol/B2: 5.07093 | Sterimol/B3: 5.44444 | |||
| Sterimol/B4: 6.53179 | Sterimol/L: 14.434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.337 | Positive charged surface: 317.462 | Negative charged surface: 239.875 | Volume: 324.25 | |||
| Hydrophobic surface: 419.433 | Hydrophilic surface: 137.904 | |||||
| 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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