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| SMILES: | S(C)C1OC(C(NC(=O)C2[NH+](CC(C2)CCC)C)C(O)C)C(O)C(O)C1O |
| InChI: | InChI=1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/p+1/t9-,10+,11+,12-,13+,14-,15-,16-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.4241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.552 g/mol | logS: -2.10234 | SlogP: -2.2741 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0520345 | Sterimol/B1: 2.47298 | Sterimol/B2: 4.20038 | Sterimol/B3: 4.44598 | |||
| Sterimol/B4: 6.6608 | Sterimol/L: 18.3742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.4 | Positive charged surface: 489.118 | Negative charged surface: 174.282 | Volume: 392.125 | |||
| Hydrophobic surface: 412.486 | Hydrophilic surface: 250.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 1 | ||||
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