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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(N=Nc3ccc(N=Nc4ccccc4)cc3)c1O)c(S(=O) (=O)[O-])cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C22H16N4O10S3/c27-22-19(39(34,35)36)11-13-10-17(37(28,29)30)12-18(38(31,32)33)20(13)21(22)26-25-16-8-6-15(7-9-16)24-23-14-4-2-1-3-5-14/h1-12,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-3/b24-23+,26-25+ |
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Potential Energy Epot(MMFF94)=124.963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.562 g/mol | logS: -7.05118 | SlogP: 4.0885 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0186066 | Sterimol/B1: 3.3811 | Sterimol/B2: 3.72651 | Sterimol/B3: 5.338 | |||
| Sterimol/B4: 7.13872 | Sterimol/L: 22.5271 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.521 | Positive charged surface: 241.708 | Negative charged surface: 516.73 | Volume: 444.125 | |||
| Hydrophobic surface: 440.196 | Hydrophilic surface: 328.325 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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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