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| SMILES: | s1c2cc(ccc2nc1-c1ccc(N=Nc2c(O)c3cc(S(=O)(=O)[O-])ccc3cc2S(=O )(=O)[O-])cc1)C |
| InChI: | InChI=1/C24H17N3O7S3/c1-13-2-9-19-20(10-13)35-24(25-19)14-3-6-16(7-4-14)26-27-22-21(37(32,33)34)11-15-5-8-17(36(29,30)31)12-18(15)23(22)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/p-2/b27-26+ |
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Potential Energy Epot(MMFF94)=96.0553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.596 g/mol | logS: -8.88148 | SlogP: 5.35412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0191052 | Sterimol/B1: 3.0414 | Sterimol/B2: 4.11267 | Sterimol/B3: 5.48789 | |||
| Sterimol/B4: 5.73244 | Sterimol/L: 24.6267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.218 | Positive charged surface: 292.099 | Negative charged surface: 467.554 | Volume: 440.5 | |||
| Hydrophobic surface: 507.539 | Hydrophilic surface: 262.679 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 6 | 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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