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| SMILES: | S(Cc1cc(F)ccc1)c1ncccc1C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C21H25FN2OS/c1-14-6-3-10-19(15(14)2)24-20(25)18-9-5-11-23-21(18)26-13-16-7-4-8-17(22)12-16/h4-5,7-9,11-12,14-15,19H,3,6,10,13H2,1-2H3,(H,24,25)/t14-,15-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.8749 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: 0.0621776 | Sterimol/B1: 2.50405 | Sterimol/B2: 4.07994 | Sterimol/B3: 5.04877 | |||
| Sterimol/B4: 7.74055 | Sterimol/L: 17.224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.305 | Positive charged surface: 415.295 | Negative charged surface: 231.01 | Volume: 360.25 | |||
| Hydrophobic surface: 551.586 | Hydrophilic surface: 94.719 | |||||
| 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.