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| SMILES: | S(=O)(=O)(N(CCCc1nc2c(nc1)N=C(NC2=O)NC(=O)C)c1ccc(cc1)C(=O)[ O-])c1ccc(cc1)C |
| InChI: | InChI=1/C25H24N6O6S/c1-15-5-11-20(12-6-15)38(36,37)31(19-9-7-17(8-10-19)24(34)35)13-3-4-18-14-26-22-21(28-18)23(33)30-25(29-22)27-16(2)32/h5-12,14H,3-4,13H2,1-2H3,(H,34,35)(H2,26,27,29,30,32,33)/p-1 |
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Potential Energy Epot(MMFF94)=73.8804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.561 g/mol | logS: -5.00049 | SlogP: 0.84359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435768 | Sterimol/B1: 2.23792 | Sterimol/B2: 3.98039 | Sterimol/B3: 4.85676 | |||
| Sterimol/B4: 11.8132 | Sterimol/L: 21.6546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.99 | Positive charged surface: 459.861 | Negative charged surface: 370.129 | Volume: 465.375 | |||
| Hydrophobic surface: 485.65 | Hydrophilic surface: 344.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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