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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1)c(NC(=O)C)cc(S(=O)(= O)[O-])c2 |
| InChI: | InChI=1/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/p-2/b21-20+ |
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Potential Energy Epot(MMFF94)=69.2747 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.447 g/mol | logS: -5.24624 | SlogP: 2.7274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0182067 | Sterimol/B1: 2.34721 | Sterimol/B2: 3.12558 | Sterimol/B3: 3.58901 | |||
| Sterimol/B4: 11.0097 | Sterimol/L: 17.6386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.209 | Positive charged surface: 235.778 | Negative charged surface: 392.209 | Volume: 356.75 | |||
| Hydrophobic surface: 373.392 | Hydrophilic surface: 265.817 | |||||
| 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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