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| SMILES: | s1c2c(CCCC2)c(C(=O)NCC)c1NC(=O)COc1ccccc1C |
| InChI: | InChI=1/C20H24N2O3S/c1-3-21-19(24)18-14-9-5-7-11-16(14)26-20(18)22-17(23)12-25-15-10-6-4-8-13(15)2/h4,6,8,10H,3,5,7,9,11-12H2,1-2H3,(H,21,24)(H,22,23) |
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Potential Energy Epot(MMFF94)=80.3694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.489 g/mol | logS: -5.11932 | SlogP: 3.70246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0282889 | Sterimol/B1: 2.08111 | Sterimol/B2: 2.53322 | Sterimol/B3: 4.79596 | |||
| Sterimol/B4: 10.29 | Sterimol/L: 18.2662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.781 | Positive charged surface: 448.481 | Negative charged surface: 216.3 | Volume: 359.625 | |||
| Hydrophobic surface: 564.933 | Hydrophilic surface: 99.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.