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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1OC)c(N)cc(S(=O)(=O)[O -])c2 |
| InChI: | InChI=1/C17H15N3O8S2/c1-28-13-5-3-2-4-12(13)19-20-16-14(30(25,26)27)7-9-6-10(29(22,23)24)8-11(18)15(9)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)/p-2/b20-19+ |
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Potential Energy Epot(MMFF94)=92.7595 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.436 g/mol | logS: -4.80805 | SlogP: 2.3598 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0215079 | Sterimol/B1: 2.19431 | Sterimol/B2: 3.15187 | Sterimol/B3: 3.96975 | |||
| Sterimol/B4: 9.41647 | Sterimol/L: 17.6076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.437 | Positive charged surface: 263.775 | Negative charged surface: 345.591 | Volume: 344.5 | |||
| Hydrophobic surface: 352.703 | Hydrophilic surface: 267.734 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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