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| SMILES: | s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(F)cc1)CCCC |
| InChI: | InChI=1/C23H29FN2O2S/c1-2-3-14-26(21(27)16-20-9-6-15-29-20)22(17-10-12-18(24)13-11-17)23(28)25-19-7-4-5-8-19/h6,9-13,15,19,22H,2-5,7-8,14,16H2,1H3,(H,25,28)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.561 g/mol | logS: -5.52873 | SlogP: 4.95397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156437 | Sterimol/B1: 2.53201 | Sterimol/B2: 3.08416 | Sterimol/B3: 5.72942 | |||
| Sterimol/B4: 10.2041 | Sterimol/L: 17.1662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.111 | Positive charged surface: 409.645 | Negative charged surface: 269.466 | Volume: 405.625 | |||
| Hydrophobic surface: 620.974 | Hydrophilic surface: 58.137 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.