 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccc(cc1)C(=O)N(CC(=O)Nc1scc(n1)CC(=O)NCc1cccnc1)C1CC1 |
| InChI: | InChI=1/C23H22ClN5O3S/c24-17-5-3-16(4-6-17)22(32)29(19-7-8-19)13-21(31)28-23-27-18(14-33-23)10-20(30)26-12-15-2-1-9-25-11-15/h1-6,9,11,14,19H,7-8,10,12-13H2,(H,26,30)(H,27,28,31) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=167.202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.98 g/mol | logS: -5.04977 | SlogP: 3.56007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0301989 | Sterimol/B1: 2.99684 | Sterimol/B2: 4.47012 | Sterimol/B3: 5.81902 | |||
| Sterimol/B4: 7.15696 | Sterimol/L: 21.457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.335 | Positive charged surface: 459.491 | Negative charged surface: 318.844 | Volume: 429.25 | |||
| Hydrophobic surface: 606.503 | Hydrophilic surface: 171.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.