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| SMILES: | S1CC(N(C(=O)c2ccccc2F)C1C(C)C)C(=O)NCCCCCC[NH3+] |
| InChI: | InChI=1/C20H30FN3O2S/c1-14(2)20-24(19(26)15-9-5-6-10-16(15)21)17(13-27-20)18(25)23-12-8-4-3-7-11-22/h5-6,9-10,14,17,20H,3-4,7-8,11-13,22H2,1-2H3,(H,23,25)/p+1/t17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.8112 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.551 g/mol | logS: -4.11882 | SlogP: 2.2839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0731908 | Sterimol/B1: 2.57635 | Sterimol/B2: 3.70045 | Sterimol/B3: 5.28736 | |||
| Sterimol/B4: 6.46669 | Sterimol/L: 19.3068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.158 | Positive charged surface: 476.826 | Negative charged surface: 180.332 | Volume: 393.125 | |||
| Hydrophobic surface: 459.514 | Hydrophilic surface: 197.644 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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