 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc 1 |
| InChI: | InChI=1/C23H28FN3O5S/c1-16(2)21(23(29)25-15-17-6-8-19(24)9-7-17)26-22(28)18-4-3-5-20(14-18)33(30,31)27-10-12-32-13-11-27/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.0805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.557 g/mol | logS: -4.70225 | SlogP: 2.1838 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0677114 | Sterimol/B1: 2.34586 | Sterimol/B2: 4.0921 | Sterimol/B3: 5.13956 | |||
| Sterimol/B4: 9.30349 | Sterimol/L: 20.9711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.373 | Positive charged surface: 469.246 | Negative charged surface: 295.128 | Volume: 432.875 | |||
| Hydrophobic surface: 598.496 | Hydrophilic surface: 165.877 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.