EGF-04954 Red
Cc1c(-c2cccc(CNCc3ccc4c(c3)OCO4)c2)sc(CN)c1CSC(=N)N
0.253
Platform Score
2D Structure
C23H26N4O2S2 | Exact mass: 454.1497
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
106
TPSA
455
MW
4
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 | 454.60 Da |
| TPSA | 106.4 A^2 |
| HBD | 4 |
| HBA | 7 |
| SlogP | 4.33 |
| Fsp3 | 0.261 |
| Rotatable Bonds | 8 |
| Rings | 4 (3 aromatic) |
| QED | 0.298 |
| SA Score | 2.91 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C23H26N4O2S2 |
| Exact Mass | 454.1497 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |