EGF-00539 Green
CCOC(=O)CN1CNC(=S)N(Cc2ccc(Br)cc2)C1
0.577
Platform Score
2D Structure
C14H18BrN3O2S | Exact mass: 371.0303
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
45
TPSA
372
MW
1
HBD
1.9
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 | 372.30 Da |
| TPSA | 44.8 A^2 |
| HBD | 1 |
| HBA | 4 |
| SlogP | 1.92 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 2 (1 aromatic) |
| QED | 0.630 |
| SA Score | 2.62 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C14H18BrN3O2S |
| Exact Mass | 371.0303 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |