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| SMILES: | S(Cc1ccc(cc1)C(=O)NCCC=1CCCCC=1)c1nc2-c(n1)c[nH]cc2 |
| InChI: | InChI=1/C22H24N4OS/c27-21(24-13-10-16-4-2-1-3-5-16)18-8-6-17(7-9-18)15-28-22-25-19-11-12-23-14-20(19)26-22/h4,6-9,11-12,14,23H,1-3,5,10,13,15H2,(H,24,27) |
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Potential Energy Epot(MMFF94)=99.1198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.527 g/mol | logS: -6.05096 | SlogP: 5.0885 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0249472 | Sterimol/B1: 2.20344 | Sterimol/B2: 2.49265 | Sterimol/B3: 4.6722 | |||
| Sterimol/B4: 5.47567 | Sterimol/L: 24.8067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.27 | Positive charged surface: 439.431 | Negative charged surface: 275.839 | Volume: 385.125 | |||
| Hydrophobic surface: 568.858 | Hydrophilic surface: 146.412 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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