 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(CC(=O)[O-])(C)C)C3)C2=O )cc1 |
| InChI: | InChI=1/C23H25N3O5S/c1-23(2,11-20(28)29)10-19(27)24-14-9-17-21(30)25-16-6-5-13(18-4-3-7-32-18)8-15(16)22(31)26(17)12-14/h3-8,14,17H,9-12H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/p-1/t14-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=91.0107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.527 g/mol | logS: -5.6004 | SlogP: 1.6228 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0410084 | Sterimol/B1: 3.47488 | Sterimol/B2: 3.48377 | Sterimol/B3: 3.92681 | |||
| Sterimol/B4: 7.82271 | Sterimol/L: 21.1894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.627 | Positive charged surface: 379.545 | Negative charged surface: 325.082 | Volume: 411.625 | |||
| Hydrophobic surface: 463.835 | Hydrophilic surface: 240.792 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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 | ||||
|
