EGF-00780 Yellow
CCOc1cc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)ccc1Cl
0.538
Platform Score
2D Structure
C21H28ClN3O2S2 | Exact mass: 453.1311
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
37
TPSA
454
MW
1
HBD
4.7
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 | 454.10 Da |
| TPSA | 37.0 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 4.72 |
| Fsp3 | 0.476 |
| Rotatable Bonds | 9 |
| Rings | 3 (2 aromatic) |
| QED | 0.553 |
| SA Score | 2.39 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H28ClN3O2S2 |
| Exact Mass | 453.1311 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |