EGF-06831 Red
Clc1ccc(-c2csc(=Nc3ccc4nc[nH]c4c3)[nH]2)cc1
0.337
Platform Score
2D Structure
C16H11ClN4S | Exact mass: 326.0393
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
57
TPSA
327
MW
2
HBD
4.5
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 | 326.80 Da |
| TPSA | 56.8 A^2 |
| HBD | 2 |
| HBA | 3 |
| SlogP | 4.51 |
| Fsp3 | - |
| Rotatable Bonds | 2 |
| Rings | 4 (4 aromatic) |
| QED | 0.559 |
| SA Score | 2.88 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C16H11ClN4S |
| Exact Mass | 326.0393 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |