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| SMILES: | s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4ccncc4)C3)C2=O)cc1 |
| InChI: | InChI=1/C23H20N4O3S/c28-21(14-3-7-24-8-4-14)25-17-5-9-27-20(12-17)22(29)26-19-2-1-15(11-18(19)23(27)30)16-6-10-31-13-16/h1-4,6-8,10-11,13,17,20H,5,9,12H2,(H,25,28)(H,26,29)/t17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.504 g/mol | logS: -5.09079 | SlogP: 3.1654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589987 | Sterimol/B1: 3.26662 | Sterimol/B2: 4.36133 | Sterimol/B3: 4.52867 | |||
| Sterimol/B4: 6.22606 | Sterimol/L: 21.7589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.342 | Positive charged surface: 381.47 | Negative charged surface: 292.872 | Volume: 387.375 | |||
| Hydrophobic surface: 535.637 | Hydrophilic surface: 138.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.