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| SMILES: | S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCc1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C20H23N3O4S/c24-19(21-14-16-8-3-1-4-9-16)20(25)22-15-17-10-7-13-23(17)28(26,27)18-11-5-2-6-12-18/h1-6,8-9,11-12,17H,7,10,13-15H2,(H,21,24)(H,22,25)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.5944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.487 g/mol | logS: -3.96386 | SlogP: 1.5387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044164 | Sterimol/B1: 3.59985 | Sterimol/B2: 4.2299 | Sterimol/B3: 4.67255 | |||
| Sterimol/B4: 6.34917 | Sterimol/L: 20.8452 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.052 | Positive charged surface: 401.814 | Negative charged surface: 285.238 | Volume: 371.375 | |||
| Hydrophobic surface: 535.513 | Hydrophilic surface: 151.539 | |||||
| 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.