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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(cc1)C)c1cc2CCC(=O)Nc2cc1 |
| InChI: | InChI=1/C21H23N3O4S/c1-14-4-7-16(8-5-14)22-21(26)19-3-2-12-24(19)29(27,28)17-9-10-18-15(13-17)6-11-20(25)23-18/h4-5,7-10,13,19H,2-3,6,11-12H2,1H3,(H,22,26)(H,23,25)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.8102 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.498 g/mol | logS: -4.58905 | SlogP: 2.67149 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625354 | Sterimol/B1: 2.71529 | Sterimol/B2: 3.76765 | Sterimol/B3: 4.17465 | |||
| Sterimol/B4: 8.85489 | Sterimol/L: 18.456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.643 | Positive charged surface: 404.355 | Negative charged surface: 252.288 | Volume: 375.25 | |||
| Hydrophobic surface: 513.642 | Hydrophilic surface: 143.001 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.