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| SMILES: | S1CC(N(C(=O)c2sccc2)C1CCC)C(=O)NCC[NH+]1CCCC1 |
| InChI: | InChI=1/C18H27N3O2S2/c1-2-6-16-21(18(23)15-7-5-12-24-15)14(13-25-16)17(22)19-8-11-20-9-3-4-10-20/h5,7,12,14,16H,2-4,6,8-11,13H2,1H3,(H,19,22)/p+1/t14-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.6759 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.573 g/mol | logS: -3.89579 | SlogP: 1.2268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134678 | Sterimol/B1: 1.969 | Sterimol/B2: 3.52617 | Sterimol/B3: 6.96933 | |||
| Sterimol/B4: 7.47223 | Sterimol/L: 16.3264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.401 | Positive charged surface: 441.223 | Negative charged surface: 217.178 | Volume: 370.875 | |||
| Hydrophobic surface: 516.203 | Hydrophilic surface: 142.198 | |||||
| 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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