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| SMILES: | S(=O)(=O)([O-])c1cc(ccc1O)C(C)(C)c1cc(S(=O)(=O)[O-])c(O)cc1 |
| InChI: | InChI=1/C15H16O8S2/c1-15(2,9-3-5-11(16)13(7-9)24(18,19)20)10-4-6-12(17)14(8-10)25(21,22)23/h3-8,16-17H,1-2H3,(H,18,19,20)(H,21,22,23)/p-2 |
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Potential Energy Epot(MMFF94)=49.0317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.401 g/mol | logS: -4.05098 | SlogP: 1.2319 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.300275 | Sterimol/B1: 2.20062 | Sterimol/B2: 3.44472 | Sterimol/B3: 5.76411 | |||
| Sterimol/B4: 7.37651 | Sterimol/L: 12.905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.886 | Positive charged surface: 202.49 | Negative charged surface: 336.396 | Volume: 296.625 | |||
| Hydrophobic surface: 238.139 | Hydrophilic surface: 300.747 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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