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| SMILES: | S(=O)(=O)([O-])C(O)C(OC(OC)C(S(=O)(=O)[O-])O)CO |
| InChI: | InChI=1/C6H14O11S2/c1-16-6(5(9)19(13,14)15)17-3(2-7)4(8)18(10,11)12/h3-9H,2H2,1H3,(H,10,11,12)(H,13,14,15)/p-2/t3-,4-,5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.1575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.283 g/mol | logS: 0.90547 | SlogP: -3.9364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148108 | Sterimol/B1: 2.23458 | Sterimol/B2: 3.15163 | Sterimol/B3: 3.82765 | |||
| Sterimol/B4: 6.72357 | Sterimol/L: 12.5876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 437.908 | Positive charged surface: 191.427 | Negative charged surface: 246.481 | Volume: 222.25 | |||
| Hydrophobic surface: 129.845 | Hydrophilic surface: 308.063 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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