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| SMILES: | ClC(C(NC(=O)C1[NH+](CC(C1)CCC)C)C1CC(SC)C(O)C(O)C1O)C |
| InChI: | InChI=1/C19H35ClN2O4S/c1-5-6-11-7-13(22(3)9-11)19(26)21-15(10(2)20)12-8-14(27-4)17(24)18(25)16(12)23/h10-18,23-25H,5-9H2,1-4H3,(H,21,26)/p+1/t10-,11+,12+,13-,14+,15-,16-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.29 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.026 g/mol | logS: -3.32489 | SlogP: 0.0559 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905302 | Sterimol/B1: 2.19548 | Sterimol/B2: 3.58942 | Sterimol/B3: 4.33451 | |||
| Sterimol/B4: 10.6817 | Sterimol/L: 16.1852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.522 | Positive charged surface: 463.668 | Negative charged surface: 217.853 | Volume: 411.625 | |||
| Hydrophobic surface: 433.021 | Hydrophilic surface: 248.501 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| 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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