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| SMILES: | S(CCC([NH3+])C(=O)N1CCC(CC1)C(=O)NC(C(=O)Nc1ccc(F)cc1)C)C |
| InChI: | InChI=1/C20H29FN4O3S/c1-13(18(26)24-16-5-3-15(21)4-6-16)23-19(27)14-7-10-25(11-8-14)20(28)17(22)9-12-29-2/h3-6,13-14,17H,7-12,22H2,1-2H3,(H,23,27)(H,24,26)/p+1/t13-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.8881 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.549 g/mol | logS: -3.61779 | SlogP: 0.8711 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0476155 | Sterimol/B1: 2.86964 | Sterimol/B2: 3.05824 | Sterimol/B3: 4.55704 | |||
| Sterimol/B4: 9.82255 | Sterimol/L: 18.8577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738 | Positive charged surface: 478.481 | Negative charged surface: 259.519 | Volume: 403.5 | |||
| Hydrophobic surface: 525.259 | Hydrophilic surface: 212.741 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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