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| SMILES: | S(OC1C(OS(=O)(=O)[O-])COCC1O)(=O)(=O)[O-] |
| InChI: | InChI=1/C5H10O10S2/c6-3-1-13-2-4(14-16(7,8)9)5(3)15-17(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/p-2/t3-,4+,5+/m0/s1 |
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Potential Energy Epot(MMFF94)=5.77512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.241 g/mol | logS: -0.37274 | SlogP: -2.9317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127205 | Sterimol/B1: 2.33253 | Sterimol/B2: 3.10325 | Sterimol/B3: 3.24902 | |||
| Sterimol/B4: 7.4079 | Sterimol/L: 10.876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 398.035 | Positive charged surface: 140.788 | Negative charged surface: 257.247 | Volume: 183.375 | |||
| Hydrophobic surface: 117.959 | Hydrophilic surface: 280.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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