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| SMILES: | S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C25H26N2O3S/c1-2-27(21-11-4-3-5-12-21)31(29,30)22-17-15-20(16-18-22)25(28)26-24-14-8-10-19-9-6-7-13-23(19)24/h3-7,9,11-13,15-18,24H,2,8,10,14H2,1H3,(H,26,28)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.3632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.56 g/mol | logS: -6.2644 | SlogP: 4.80467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0879897 | Sterimol/B1: 2.54339 | Sterimol/B2: 4.52839 | Sterimol/B3: 6.16378 | |||
| Sterimol/B4: 6.84362 | Sterimol/L: 18.8392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.42 | Positive charged surface: 397.207 | Negative charged surface: 295.213 | Volume: 414.75 | |||
| Hydrophobic surface: 587.39 | Hydrophilic surface: 105.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.