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| SMILES: | S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])cc2O)cc(S(=O)(=O)[O-]) c1 |
| InChI: | InChI=1/C10H8O10S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20)/p-3 |
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Potential Energy Epot(MMFF94)=49.3845 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.338 g/mol | logS: -3.26558 | SlogP: -0.7423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0427906 | Sterimol/B1: 3.21064 | Sterimol/B2: 3.27373 | Sterimol/B3: 4.188 | |||
| Sterimol/B4: 6.60958 | Sterimol/L: 13.1187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.286 | Positive charged surface: 74.5137 | Negative charged surface: 385.691 | Volume: 243.625 | |||
| Hydrophobic surface: 117.557 | Hydrophilic surface: 353.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 9 | 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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