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| SMILES: | s1ccnc1NC(=O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1 |
| InChI: | InChI=1/C17H19FN4O2S/c18-13-3-1-12(2-4-13)16(24)20-14-5-8-22(9-6-14)11-15(23)21-17-19-7-10-25-17/h1-4,7,10,14H,5-6,8-9,11H2,(H,20,24)(H,19,21,23) |
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Potential Energy Epot(MMFF94)=67.6016 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.429 g/mol | logS: -3.74406 | SlogP: 2.1151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460675 | Sterimol/B1: 2.53096 | Sterimol/B2: 4.27607 | Sterimol/B3: 5.22199 | |||
| Sterimol/B4: 5.53887 | Sterimol/L: 20.5023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.63 | Positive charged surface: 381.013 | Negative charged surface: 229.616 | Volume: 326 | |||
| Hydrophobic surface: 507.811 | Hydrophilic surface: 102.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
