EGF-06236 Red
COc1cc(N=c2nc[nH]c3cc(N=S4(=O)CCCC4)cc(C)c23)cc(OC)c1
0.338
Platform Score
2D Structure
C21H24N4O3S | Exact mass: 412.1569
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
89
TPSA
412
MW
1
HBD
4.0
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 | 412.50 Da |
| TPSA | 88.9 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 4.01 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.701 |
| SA Score | 3.55 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H24N4O3S |
| Exact Mass | 412.1569 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |