EGF-05085 Red
CN(C)CCSc1cc(-c2ccc(F)cc2)c(C(N)=O)c(=O)[nH]1
0.383
Platform Score
2D Structure
C16H18FN3O2S | Exact mass: 335.1104
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
79
TPSA
335
MW
2
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 | 335.40 Da |
| TPSA | 79.2 A^2 |
| HBD | 2 |
| HBA | 4 |
| SlogP | 1.93 |
| Fsp3 | 0.250 |
| Rotatable Bonds | 6 |
| Rings | 2 (2 aromatic) |
| QED | 0.791 |
| SA Score | 2.67 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C16H18FN3O2S |
| Exact Mass | 335.1104 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |
Retrosynthetic Analysis
Retrosynthetic analysis not yet run for this compound.
About
Retrosynthetic analysis decomposes the target molecule into purchasable building blocks using learned reaction templates.
A feasible route means the molecule can theoretically be synthesized from commercially available starting materials.
Min steps indicates the shortest synthesis route found.