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| SMILES: | S(Cc1ccccc1F)c1ncccc1C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C21H25FN2OS/c1-14-7-5-11-19(15(14)2)24-20(25)17-9-6-12-23-21(17)26-13-16-8-3-4-10-18(16)22/h3-4,6,8-10,12,14-15,19H,5,7,11,13H2,1-2H3,(H,24,25)/t14-,15-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.9535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.508 g/mol | logS: -5.85654 | SlogP: 5.3339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0916884 | Sterimol/B1: 2.63089 | Sterimol/B2: 3.15979 | Sterimol/B3: 5.36485 | |||
| Sterimol/B4: 8.96964 | Sterimol/L: 16.1396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.3 | Positive charged surface: 416.305 | Negative charged surface: 230.996 | Volume: 361.875 | |||
| Hydrophobic surface: 554.083 | Hydrophilic surface: 93.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.