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| SMILES: | S(=O)(=O)([O-])c1cc(O)c2c3c1ccc1c3c(cc2)c(S(=O)(=O)[O-])cc1S (=O)(=O)[O-] |
| InChI: | InChI=1/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3 |
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Potential Energy Epot(MMFF94)=103.776 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.42 g/mol | logS: -6.47284 | SlogP: 1.0019 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0279836 | Sterimol/B1: 2.52991 | Sterimol/B2: 3.02214 | Sterimol/B3: 3.18248 | |||
| Sterimol/B4: 8.33268 | Sterimol/L: 14.7833 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.727 | Positive charged surface: 104.984 | Negative charged surface: 405.376 | Volume: 309.125 | |||
| Hydrophobic surface: 185.549 | Hydrophilic surface: 356.178 | |||||
| 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: 0 | ||||
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