 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(F)cc1)CCOC |
| InChI: | InChI=1/C22H27FN2O3S/c1-28-13-12-25(20(26)15-19-7-4-14-29-19)21(16-8-10-17(23)11-9-16)22(27)24-18-5-2-3-6-18/h4,7-11,14,18,21H,2-3,5-6,12-13,15H2,1H3,(H,24,27)/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=131.143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.533 g/mol | logS: -4.62717 | SlogP: 3.80027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114294 | Sterimol/B1: 2.13045 | Sterimol/B2: 4.0754 | Sterimol/B3: 4.17445 | |||
| Sterimol/B4: 11.2291 | Sterimol/L: 17.1526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.842 | Positive charged surface: 447.127 | Negative charged surface: 239.715 | Volume: 397.25 | |||
| Hydrophobic surface: 656.243 | Hydrophilic surface: 30.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.