 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CC(NC(=O)C1N(CCC(OCc2ccc(F)cc2)C1)C(=O)COC)C(=O)N |
| InChI: | InChI=1/C23H28FN3O5S/c1-31-14-21(28)27-9-8-17(32-13-15-4-6-16(24)7-5-15)11-20(27)23(30)26-19(22(25)29)12-18-3-2-10-33-18/h2-7,10,17,19-20H,8-9,11-14H2,1H3,(H2,25,29)(H,26,30)/t17-,19+,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=140.796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.557 g/mol | logS: -4.64483 | SlogP: 1.88897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803506 | Sterimol/B1: 2.03897 | Sterimol/B2: 2.34398 | Sterimol/B3: 6.0306 | |||
| Sterimol/B4: 11.5366 | Sterimol/L: 19.5259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.169 | Positive charged surface: 496.632 | Negative charged surface: 269.537 | Volume: 433.75 | |||
| Hydrophobic surface: 626.25 | Hydrophilic surface: 139.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.