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| SMILES: | S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2cc(ccc2)\C =C/C(=O)c2ccccc2)c1O |
| InChI: | InChI=1/C25H18N2O8S2/c28-22(17-6-2-1-3-7-17)12-9-16-5-4-8-19(13-16)26-27-24-21-11-10-20(36(30,31)32)14-18(21)15-23(25(24)29)37(33,34)35/h1-15,29H,(H,30,31,32)(H,33,34,35)/p-2/b12-9-,27-26+ |
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Potential Energy Epot(MMFF94)=108.06 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.541 g/mol | logS: -7.61542 | SlogP: 4.6651 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.118771 | Sterimol/B1: 3.53724 | Sterimol/B2: 3.67411 | Sterimol/B3: 6.7151 | |||
| Sterimol/B4: 10.3002 | Sterimol/L: 17.7292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.871 | Positive charged surface: 289.978 | Negative charged surface: 459.086 | Volume: 437 | |||
| Hydrophobic surface: 497.273 | Hydrophilic surface: 259.598 | |||||
| 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: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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