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| SMILES: | S(CCC(NC(=O)C1NCc2c(C1)cccc2)C(=O)Nc1cc(cc(c1)C)C)C |
| InChI: | InChI=1/C23H29N3O2S/c1-15-10-16(2)12-19(11-15)25-22(27)20(8-9-29-3)26-23(28)21-13-17-6-4-5-7-18(17)14-24-21/h4-7,10-12,20-21,24H,8-9,13-14H2,1-3H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.57 g/mol | logS: -5.61974 | SlogP: 3.46071 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0209152 | Sterimol/B1: 2.32065 | Sterimol/B2: 3.69732 | Sterimol/B3: 6.61793 | |||
| Sterimol/B4: 8.27727 | Sterimol/L: 19.25 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.919 | Positive charged surface: 458.217 | Negative charged surface: 277.702 | Volume: 408.25 | |||
| Hydrophobic surface: 613.866 | Hydrophilic surface: 122.053 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.