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| SMILES: | S(=O)(=O)([O-])CCNC(=O)C1NC(CO)C(OC2OC(CO)C(OS(=O)(=O)[O-])C (O)C2NC(=O)C)C1 |
| InChI: | InChI=1/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p-2/t8-,9-,10-,11+,12-,13-,14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.8432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.531 g/mol | logS: -0.20652 | SlogP: -5.816 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.246966 | Sterimol/B1: 2.34191 | Sterimol/B2: 5.32569 | Sterimol/B3: 6.69455 | |||
| Sterimol/B4: 8.37461 | Sterimol/L: 16.7417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.782 | Positive charged surface: 382.311 | Negative charged surface: 344.471 | Volume: 419.5 | |||
| Hydrophobic surface: 305.136 | Hydrophilic surface: 421.646 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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