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| SMILES: | s1c2c(CCC2)c(C(=O)NCc2cccnc2)c1NC(=O)CC(C)C |
| InChI: | InChI=1/C19H23N3O2S/c1-12(2)9-16(23)22-19-17(14-6-3-7-15(14)25-19)18(24)21-11-13-5-4-8-20-10-13/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,21,24)(H,22,23) |
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Potential Energy Epot(MMFF94)=84.6067 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.478 g/mol | logS: -4.02103 | SlogP: 3.81274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0940567 | Sterimol/B1: 3.74105 | Sterimol/B2: 4.1235 | Sterimol/B3: 5.4529 | |||
| Sterimol/B4: 8.67248 | Sterimol/L: 15.4143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.157 | Positive charged surface: 461.81 | Negative charged surface: 190.347 | Volume: 343.5 | |||
| Hydrophobic surface: 530.061 | Hydrophilic surface: 122.096 | |||||
| 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.