 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCC1)c1cc(ccc1)C(F)(F)F |
| InChI: | InChI=1/C18H24F3N3O3S/c19-18(20,21)14-4-3-7-16(12-14)28(26,27)24-10-8-23(9-11-24)13-17(25)22-15-5-1-2-6-15/h3-4,7,12,15H,1-2,5-6,8-11,13H2,(H,22,25)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=68.4779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.476 g/mol | logS: -3.50582 | SlogP: 0.9649 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0786426 | Sterimol/B1: 2.54917 | Sterimol/B2: 4.98775 | Sterimol/B3: 5.24084 | |||
| Sterimol/B4: 6.22627 | Sterimol/L: 18.1771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.528 | Positive charged surface: 392.548 | Negative charged surface: 265.98 | Volume: 366.875 | |||
| Hydrophobic surface: 439.188 | Hydrophilic surface: 219.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
