EGF-05140 Red
Cn1cc(-c2cc(NCCC#N)ccc2Oc2ccc(F)cc2F)c2sc(=O)[nH]c2c1=O
0.280
Platform Score
2D Structure
C22H16F2N4O3S | Exact mass: 454.0911
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
100
TPSA
454
MW
2
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 | 454.50 Da |
| TPSA | 99.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.35 |
| Fsp3 | 0.136 |
| Rotatable Bonds | 6 |
| Rings | 4 (4 aromatic) |
| QED | 0.422 |
| SA Score | 2.97 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C22H16F2N4O3S |
| Exact Mass | 454.0911 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |