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| SMILES: | ClC(C(NC(=O)C1[NH2+]CCC(C1)CC)C1OC(SC)C(O)C(O)C1O)C |
| InChI: | InChI=1/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/p+1/t8-,9-,10+,11-,12+,13-,14-,15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.8479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.971 g/mol | logS: -2.93921 | SlogP: -0.559 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102288 | Sterimol/B1: 2.28237 | Sterimol/B2: 4.60499 | Sterimol/B3: 6.02753 | |||
| Sterimol/B4: 6.15576 | Sterimol/L: 16.455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.451 | Positive charged surface: 442.246 | Negative charged surface: 202.205 | Volume: 379.5 | |||
| Hydrophobic surface: 366.324 | Hydrophilic surface: 278.127 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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