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| SMILES: | S(=O)(=O)([O-])C1=C\C(\C=CC1=O)=C(\c1ccccc1C(=O)[O-])/c1cc(S (=O)(=O)[O-])c(O)cc1 |
| InChI: | InChI=1/C20H14O10S2/c21-15-7-5-11(9-17(15)31(25,26)27)19(13-3-1-2-4-14(13)20(23)24)12-6-8-16(22)18(10-12)32(28,29)30/h1-10,21H,(H,23,24)(H,25,26,27)(H,28,29,30)/p-3/b19-12- |
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Potential Energy Epot(MMFF94)=88.0858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.43 g/mol | logS: -5.60373 | SlogP: -0.15301 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.239225 | Sterimol/B1: 2.68624 | Sterimol/B2: 3.39331 | Sterimol/B3: 6.6915 | |||
| Sterimol/B4: 9.10522 | Sterimol/L: 14.8312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.562 | Positive charged surface: 191.802 | Negative charged surface: 435.902 | Volume: 359.625 | |||
| Hydrophobic surface: 278.406 | Hydrophilic surface: 350.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 8 | 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: 0 | ||||
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