EGF-05398 Red
COc1ccc(CCN(Cc2csc(C)n2)C(=O)NCc2nnc3n2CCC3)cc1OC
0.347
Platform Score
2D Structure
C22H28N6O3S | Exact mass: 456.1944
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
94
TPSA
457
MW
1
HBD
3.0
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 | 456.60 Da |
| TPSA | 94.4 A^2 |
| HBD | 1 |
| HBA | 8 |
| SlogP | 2.96 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 9 |
| Rings | 4 (3 aromatic) |
| QED | 0.532 |
| SA Score | 2.64 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C22H28N6O3S |
| Exact Mass | 456.1944 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |