EGF-05341 Red
NCCCOc1ccc(-c2nc(-c3cccc(O)c3)c(-c3ccncc3)s2)cc1
0.294
Platform Score
2D Structure
C23H21N3O2S | Exact mass: 403.1354
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
81
TPSA
404
MW
2
HBD
5.0
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 | 403.50 Da |
| TPSA | 81.3 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.97 |
| Fsp3 | 0.130 |
| Rotatable Bonds | 7 |
| Rings | 4 (4 aromatic) |
| QED | 0.426 |
| SA Score | 2.34 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C23H21N3O2S |
| Exact Mass | 403.1354 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |