EGF-05831 Red
Cc1ccc(-c2cc3c(=NCCNC(=O)C(C)(C)C)[nH]c(C)nc3s2)cc1
0.360
Platform Score
2D Structure
C21H26N4OS | Exact mass: 382.1827
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
70
TPSA
382
MW
2
HBD
4.0
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 | 382.50 Da |
| TPSA | 70.1 A^2 |
| HBD | 2 |
| HBA | 4 |
| SlogP | 3.97 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 4 |
| Rings | 3 (3 aromatic) |
| QED | 0.670 |
| SA Score | 2.99 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H26N4OS |
| Exact Mass | 382.1827 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |