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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1)c(O)c c(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C16H12N2O11S3/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/p-3/b18-17+ |
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Potential Energy Epot(MMFF94)=75.1731 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.449 g/mol | logS: -4.79643 | SlogP: 1.3787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0203634 | Sterimol/B1: 3.14885 | Sterimol/B2: 3.27983 | Sterimol/B3: 3.87145 | |||
| Sterimol/B4: 7.41623 | Sterimol/L: 19.2685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.062 | Positive charged surface: 159.434 | Negative charged surface: 458.094 | Volume: 345.875 | |||
| Hydrophobic surface: 251.699 | Hydrophilic surface: 376.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 9 | 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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