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| SMILES: | s1cccc1CN(C(=O)C=1C=CC(=O)NC=1)C1(CCCCC1)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C23H29N3O3S/c27-20-11-10-17(15-24-20)21(28)26(16-19-9-6-14-30-19)23(12-4-1-5-13-23)22(29)25-18-7-2-3-8-18/h6,9-11,14-15,18H,1-5,7-8,12-13,16H2,(H,24,27)(H,25,29) |
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Potential Energy Epot(MMFF94)=564.111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.569 g/mol | logS: -4.94071 | SlogP: 3.6747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.240822 | Sterimol/B1: 2.34068 | Sterimol/B2: 4.2203 | Sterimol/B3: 4.64974 | |||
| Sterimol/B4: 9.91728 | Sterimol/L: 13.4941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.337 | Positive charged surface: 350.05 | Negative charged surface: 214.288 | Volume: 388.625 | |||
| Hydrophobic surface: 458.226 | Hydrophilic surface: 106.111 | |||||
| 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.