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| SMILES: | S(=O)(=O)([O-])c1ccc(N2NC(=C)\C(=C\c3c(nn(c3O)-c3ccc(S(=O)(= O)[O-])cc3)C)\C2=O)cc1 |
| InChI: | InChI=1/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,22,27H,1H2,2H3,(H,28,29,30)(H,31,32,33)/p-2/b18-11- |
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Potential Energy Epot(MMFF94)=140.347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.511 g/mol | logS: -4.83199 | SlogP: 1.14302 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0572486 | Sterimol/B1: 2.21028 | Sterimol/B2: 2.5498 | Sterimol/B3: 5.45312 | |||
| Sterimol/B4: 10.4931 | Sterimol/L: 19.0295 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.02 | Positive charged surface: 284.333 | Negative charged surface: 453.687 | Volume: 414 | |||
| Hydrophobic surface: 399.602 | Hydrophilic surface: 338.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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