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| SMILES: | s1ccnc1NC(=O)C(NC(=O)c1ccccc1)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C22H25N3O2S/c26-19(17-4-2-1-3-5-17)24-18(20(27)25-21-23-6-7-28-21)22-11-14-8-15(12-22)10-16(9-14)13-22/h1-7,14-16,18H,8-13H2,(H,24,26)(H,23,25,27)/t14-,15+,16-,18-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.794 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.527 g/mol | logS: -6.71653 | SlogP: 4.0966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15014 | Sterimol/B1: 3.80751 | Sterimol/B2: 4.20969 | Sterimol/B3: 4.73836 | |||
| Sterimol/B4: 8.06363 | Sterimol/L: 16.1724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.398 | Positive charged surface: 396.409 | Negative charged surface: 222.989 | Volume: 368.125 | |||
| Hydrophobic surface: 544.929 | Hydrophilic surface: 74.469 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.