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| SMILES: | s1ccnc1NC(=O)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)CC(C)C |
| InChI: | InChI=1/C21H31N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h3-4,13-17H,5-12H2,1-2H3,(H,23,25)(H,22,24,26)/t14-,15+,16-,17-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.2382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.564 g/mol | logS: -7.33032 | SlogP: 4.219 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0831532 | Sterimol/B1: 2.83663 | Sterimol/B2: 3.06764 | Sterimol/B3: 5.06606 | |||
| Sterimol/B4: 7.95164 | Sterimol/L: 17.6704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.773 | Positive charged surface: 467.049 | Negative charged surface: 181.724 | Volume: 379.125 | |||
| Hydrophobic surface: 537.053 | Hydrophilic surface: 111.72 | |||||
| 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.