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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1OC)c(NC(=O)C)cc(S(=O) (=O)[O-])c2 |
| InChI: | InChI=1/C19H17N3O9S2/c1-10(23)20-14-9-12(32(25,26)27)7-11-8-16(33(28,29)30)18(19(24)17(11)14)22-21-13-5-3-4-6-15(13)31-2/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)/p-2/b22-21+ |
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Potential Energy Epot(MMFF94)=83.0564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.473 g/mol | logS: -5.29662 | SlogP: 2.736 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0246121 | Sterimol/B1: 2.44363 | Sterimol/B2: 3.05655 | Sterimol/B3: 3.7615 | |||
| Sterimol/B4: 11.4003 | Sterimol/L: 17.6301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.257 | Positive charged surface: 276.344 | Negative charged surface: 371.12 | Volume: 379.75 | |||
| Hydrophobic surface: 399.444 | Hydrophilic surface: 257.813 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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