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| SMILES: | S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)CCC2CCCC2)cc1 |
| InChI: | InChI=1/C19H24N2O4S/c22-19(12-7-15-4-1-2-5-15)21-16-8-10-18(11-9-16)26(23,24)20-14-17-6-3-13-25-17/h3,6,8-11,13,15,20H,1-2,4-5,7,12,14H2,(H,21,22) |
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Potential Energy Epot(MMFF94)=37.4825 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.477 g/mol | logS: -5.62761 | SlogP: 3.9334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419173 | Sterimol/B1: 2.42969 | Sterimol/B2: 3.37472 | Sterimol/B3: 4.4243 | |||
| Sterimol/B4: 7.07974 | Sterimol/L: 21.9857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.425 | Positive charged surface: 402.799 | Negative charged surface: 260.626 | Volume: 350.75 | |||
| Hydrophobic surface: 521.959 | Hydrophilic surface: 141.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.