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| SMILES: | S1CC(N(C(=O)CC)C1c1cc(F)ccc1)C(=O)NC(CCC[NH+](CC)CC)C |
| InChI: | InChI=1/C22H34FN3O2S/c1-5-20(27)26-19(15-29-22(26)17-11-8-12-18(23)14-17)21(28)24-16(4)10-9-13-25(6-2)7-3/h8,11-12,14,16,19,22H,5-7,9-10,13,15H2,1-4H3,(H,24,28)/p+1/t16-,19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.1807 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.605 g/mol | logS: -4.38182 | SlogP: 2.4834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125118 | Sterimol/B1: 1.969 | Sterimol/B2: 3.77126 | Sterimol/B3: 6.51256 | |||
| Sterimol/B4: 8.25446 | Sterimol/L: 18.7804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.987 | Positive charged surface: 482.008 | Negative charged surface: 237.98 | Volume: 430 | |||
| Hydrophobic surface: 549.057 | Hydrophilic surface: 170.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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