EGF-04616 Red
COc1ccc(-n2c(=S)sc3c(=O)nc(SC(C)C(=O)Nc4ccc([N+](=O)[O-])cc4Br)[nH]c32)cc1
0.193
Platform Score
2D Structure
C21H16BrN5O5S3 | Exact mass: 592.9497
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
132
TPSA
594
MW
2
HBD
5.3
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 | 594.50 Da |
| TPSA | 132.2 A^2 |
| HBD | 2 |
| HBA | 10 |
| SlogP | 5.30 |
| Fsp3 | 0.143 |
| Rotatable Bonds | 7 |
| Rings | 4 (4 aromatic) |
| QED | 0.097 |
| SA Score | 3.23 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H16BrN5O5S3 |
| Exact Mass | 592.9497 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |