 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(cc1C([NH+]1CCCC1C(O)=O)c1cc(ccc1)C(F)(F)F)C |
| InChI: | InChI=1/C18H18F3NO2S/c1-11-8-15(25-10-11)16(22-7-3-6-14(22)17(23)24)12-4-2-5-13(9-12)18(19,20)21/h2,4-5,8-10,14,16H,3,6-7H2,1H3,(H,23,24)/p+1/t14-,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.751 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.415 g/mol | logS: -4.57175 | SlogP: 3.70362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.239541 | Sterimol/B1: 3.86593 | Sterimol/B2: 4.72492 | Sterimol/B3: 5.06246 | |||
| Sterimol/B4: 7.46547 | Sterimol/L: 12.8502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.689 | Positive charged surface: 297.196 | Negative charged surface: 280.493 | Volume: 325.875 | |||
| Hydrophobic surface: 396.161 | Hydrophilic surface: 181.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
