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| SMILES: | s1cccc1C1C2C(=NC(=C)C1C(=O)Nc1ncccc1)CC(CC2=O)C |
| InChI: | InChI=1/C21H21N3O2S/c1-12-10-14-19(15(25)11-12)20(16-6-5-9-27-16)18(13(2)23-14)21(26)24-17-7-3-4-8-22-17/h3-9,12,18-20H,2,10-11H2,1H3,(H,22,24,26)/t12-,18-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=96.924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.484 g/mol | logS: -3.76141 | SlogP: 4.0651 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.156555 | Sterimol/B1: 3.51211 | Sterimol/B2: 3.53665 | Sterimol/B3: 5.34311 | |||
| Sterimol/B4: 6.55742 | Sterimol/L: 15.2079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.734 | Positive charged surface: 389.69 | Negative charged surface: 199.044 | Volume: 350.25 | |||
| Hydrophobic surface: 490.546 | Hydrophilic surface: 98.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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