EGF-04917 Red
CC[S+]([O-])c1c(C)c2cc(OC)ccc2n1CC(=O)Nc1ccc(-c2nn[nH]n2)cc1
0.286
Platform Score
2D Structure
C21H22N6O3S | Exact mass: 438.1474
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
121
TPSA
438
MW
2
HBD
2.9
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 | 438.50 Da |
| TPSA | 120.8 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.90 |
| Fsp3 | 0.238 |
| Rotatable Bonds | 7 |
| Rings | 4 (4 aromatic) |
| QED | 0.428 |
| SA Score | 3.43 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H22N6O3S |
| Exact Mass | 438.1474 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |