EGF-02496 Red
CCCOC(=O)C1C(=O)C(Nc2cc[n+](Cc3ccccc3)c(Br)c2)C2SCCSN12
0.363
Platform Score
2D Structure
C22H25BrN3O3S2+ | Exact mass: 522.0515
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
62
TPSA
524
MW
1
HBD
3.5
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 | 523.50 Da |
| TPSA | 62.5 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 3.49 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 7 |
| Rings | 4 (2 aromatic) |
| QED | 0.196 |
| SA Score | 4.54 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C22H25BrN3O3S2+ |
| Exact Mass | 522.0515 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |