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| SMILES: | S(=O)(=O)([O-])NC(C([O-])C(OC1OC(=CC(O)C1O)C(=O)[O-])C(O)COS (=O)(=O)[O-])C=O |
| InChI: | InChI=1/C12H18NO16S2/c14-2-4(13-30(21,22)23)8(17)10(6(16)3-27-31(24,25)26)29-12-9(18)5(15)1-7(28-12)11(19)20/h1-2,4-6,8-10,12-13,15-16,18H,3H2,(H,19,20)(H,21,22,23)(H,24,25,26)/q-1/p-3/t4-,5-,6-,8-,9-,10+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.375 g/mol | logS: -0.04117 | SlogP: -6.6624 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.334042 | Sterimol/B1: 4.65556 | Sterimol/B2: 5.2215 | Sterimol/B3: 5.46825 | |||
| Sterimol/B4: 8.1524 | Sterimol/L: 12.788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.874 | Positive charged surface: 221.508 | Negative charged surface: 417.366 | Volume: 337.625 | |||
| Hydrophobic surface: 123.094 | Hydrophilic surface: 515.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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