EGF-04846 Red
CC(=O)OC1C2CN(C(=O)c3cncs3)OC(C#CC(C)=NOCC(=O)O)C21
0.162
Platform Score
2D Structure
C17H17N3O7S | Exact mass: 407.0787
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
128
TPSA
407
MW
1
HBD
0.6
SlogP
Display Controls
EGFR Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | EGFR (PDB: 1M17) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 407.40 Da |
| TPSA | 127.6 A^2 |
| HBD | 1 |
| HBA | 9 |
| SlogP | 0.56 |
| Fsp3 | 0.471 |
| Rotatable Bonds | 5 |
| Rings | 3 (1 aromatic) |
| QED | 0.325 |
| SA Score | 5.04 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C17H17N3O7S |
| Exact Mass | 407.0787 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |