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| SMILES: | S(=O)(=O)([O-])c1cc2c(cc(N)cc2)c(O)c1N=Nc1ccc(N=Nc2ccc(N(CC) CC)cc2)cc1OCCO |
| InChI: | InChI=1/C28H30N6O6S/c1-3-34(4-2)22-10-7-20(8-11-22)30-31-21-9-12-24(25(17-21)40-14-13-35)32-33-27-26(41(37,38)39)15-18-5-6-19(29)16-23(18)28(27)36/h5-12,15-17,35-36H,3-4,13-14,29H2,1-2H3,(H,37,38,39)/p-1/b31-30+,33-32+ |
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Potential Energy Epot(MMFF94)=118.682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 577.642 g/mol | logS: -6.95855 | SlogP: 6.0798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0151891 | Sterimol/B1: 2.86175 | Sterimol/B2: 3.50838 | Sterimol/B3: 4.48701 | |||
| Sterimol/B4: 9.05213 | Sterimol/L: 24.3282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 869.567 | Positive charged surface: 503.466 | Negative charged surface: 356.454 | Volume: 518.625 | |||
| Hydrophobic surface: 621.412 | Hydrophilic surface: 248.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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