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| SMILES: | s1c2c(CCC2)c(C(=O)Nc2ccccc2OC)c1NC(=O)c1cccnc1 |
| InChI: | InChI=1/C21H19N3O3S/c1-27-16-9-3-2-8-15(16)23-20(26)18-14-7-4-10-17(14)28-21(18)24-19(25)13-6-5-11-22-12-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,23,26)(H,24,25) |
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Potential Energy Epot(MMFF94)=142.335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.467 g/mol | logS: -4.6557 | SlogP: 4.14494 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11354 | Sterimol/B1: 2.33693 | Sterimol/B2: 4.29469 | Sterimol/B3: 6.41496 | |||
| Sterimol/B4: 9.56882 | Sterimol/L: 15.7409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.567 | Positive charged surface: 447.15 | Negative charged surface: 203.418 | Volume: 361.125 | |||
| Hydrophobic surface: 567.025 | Hydrophilic surface: 83.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.