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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccc(NC(=O)C)cc1)c(O)cc(S(=O )(=O)[O-])c2 |
| InChI: | InChI=1/C18H15N3O9S2/c1-9(22)19-11-2-4-12(5-3-11)20-21-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(23)16(10)18(17)24/h2-8,23-24H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30)/p-2/b21-20+ |
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Potential Energy Epot(MMFF94)=62.1686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.446 g/mol | logS: -4.88429 | SlogP: 2.433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00954167 | Sterimol/B1: 2.86975 | Sterimol/B2: 3.55945 | Sterimol/B3: 4.48562 | |||
| Sterimol/B4: 6.46886 | Sterimol/L: 21.0871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.065 | Positive charged surface: 240.406 | Negative charged surface: 400.359 | Volume: 361.5 | |||
| Hydrophobic surface: 333.783 | Hydrophilic surface: 315.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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