EGF-00133 Green
COc1ccc(NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1Cl
0.589
Platform Score
2D Structure
C16H14Br2ClN3O3S | Exact mass: 520.8811
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
72
TPSA
524
MW
3
HBD
4.3
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 | 523.60 Da |
| TPSA | 71.6 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.27 |
| Fsp3 | 0.125 |
| Rotatable Bonds | 5 |
| Rings | 2 (2 aromatic) |
| QED | 0.402 |
| SA Score | 2.14 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C16H14Br2ClN3O3S |
| Exact Mass | 520.8811 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |