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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1OC)c(\N=C\c1ccc(N(C)C )cc1)cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C26H24N4O8S2/c1-30(2)18-10-8-16(9-11-18)15-27-21-14-19(39(32,33)34)12-17-13-23(40(35,36)37)25(26(31)24(17)21)29-28-20-6-4-5-7-22(20)38-3/h4-15,31H,1-3H3,(H,32,33,34)(H,35,36,37)/p-2/b27-15+,29-28+ |
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Potential Energy Epot(MMFF94)=128.477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 582.614 g/mol | logS: -6.93932 | SlogP: 4.5942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614062 | Sterimol/B1: 2.67655 | Sterimol/B2: 4.77086 | Sterimol/B3: 8.28879 | |||
| Sterimol/B4: 9.38325 | Sterimol/L: 18.2463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.565 | Positive charged surface: 424.786 | Negative charged surface: 375.054 | Volume: 489.375 | |||
| Hydrophobic surface: 584.596 | Hydrophilic surface: 224.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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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