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| SMILES: | S(=O)(=O)(N(CCCC(=O)[O-])c1ccccc1C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C18H19NO6S/c1-13-8-10-14(11-9-13)26(24,25)19(12-4-7-17(20)21)16-6-3-2-5-15(16)18(22)23/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,21)(H,22,23)/p-2 |
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Potential Energy Epot(MMFF94)=64.9372 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.401 g/mol | logS: -4.16605 | SlogP: 0.08392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.238537 | Sterimol/B1: 3.70001 | Sterimol/B2: 5.2443 | Sterimol/B3: 5.90171 | |||
| Sterimol/B4: 6.87847 | Sterimol/L: 14.4426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.799 | Positive charged surface: 285.265 | Negative charged surface: 298.534 | Volume: 331.125 | |||
| Hydrophobic surface: 365.988 | Hydrophilic surface: 217.811 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| 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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