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| SMILES: | S(=O)(=O)([O-])c1cc(NC(=O)C)c2c(c1)cc(S(=O)(=O)[O-])cc2O |
| InChI: | InChI=1/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)/p-2 |
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Potential Energy Epot(MMFF94)=48.1365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.335 g/mol | logS: -3.35344 | SlogP: 0.312 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0287711 | Sterimol/B1: 2.22819 | Sterimol/B2: 3.19349 | Sterimol/B3: 3.20268 | |||
| Sterimol/B4: 9.19976 | Sterimol/L: 13.6635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.989 | Positive charged surface: 167.91 | Negative charged surface: 328.857 | Volume: 258.5 | |||
| Hydrophobic surface: 203.112 | Hydrophilic surface: 303.877 | |||||
| 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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