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| SMILES: | S(CC(=O)NC(CCc1ccccc1)C)C=1NC(=O)C=C(N=1)CCC |
| InChI: | InChI=1/C19H25N3O2S/c1-3-7-16-12-17(23)22-19(21-16)25-13-18(24)20-14(2)10-11-15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,10-11,13H2,1-2H3,(H,20,24)(H,21,22,23)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.4907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.494 g/mol | logS: -5.26851 | SlogP: 3.02687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0496426 | Sterimol/B1: 2.26079 | Sterimol/B2: 3.47265 | Sterimol/B3: 3.79207 | |||
| Sterimol/B4: 9.33642 | Sterimol/L: 18.251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.7 | Positive charged surface: 422.62 | Negative charged surface: 260.08 | Volume: 354.375 | |||
| Hydrophobic surface: 478.753 | Hydrophilic surface: 203.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.