EGF-05716 Red
COc1ccc(-c2nn(-c3ccccc3)cc2-c2n[nH]c(SC)nc2=O)cc1
0.347
Platform Score
2D Structure
C20H17N5O2S | Exact mass: 391.1103
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
86
TPSA
392
MW
1
HBD
3.4
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 | 391.50 Da |
| TPSA | 85.7 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 3.42 |
| Fsp3 | 0.100 |
| Rotatable Bonds | 5 |
| Rings | 4 (4 aromatic) |
| QED | 0.525 |
| SA Score | 2.44 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C20H17N5O2S |
| Exact Mass | 391.1103 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |