EGF-00541 Yellow
N=c1c(C(=O)NN=Cc2ccc(Cl)s2)n[nH]n1-c1ccccc1Cl
0.520
Platform Score
2D Structure
C14H10Cl2N6OS | Exact mass: 380.0014
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
99
TPSA
381
MW
3
HBD
2.8
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 | 381.20 Da |
| TPSA | 98.9 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 2.81 |
| Fsp3 | - |
| Rotatable Bonds | 4 |
| Rings | 3 (3 aromatic) |
| QED | 0.478 |
| SA Score | 2.99 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C14H10Cl2N6OS |
| Exact Mass | 380.0014 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |