EGF-00313 Green
O=C(c1cscn1)N1CCN(CCc2nccs2)CC1
0.642
Platform Score
2D Structure
C13H16N4OS2 | Exact mass: 308.0766
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
49
TPSA
308
MW
0
HBD
1.6
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 | 308.40 Da |
| TPSA | 49.3 A^2 |
| HBD | 0 |
| HBA | 6 |
| SlogP | 1.60 |
| Fsp3 | 0.462 |
| Rotatable Bonds | 4 |
| Rings | 3 (2 aromatic) |
| QED | 0.861 |
| SA Score | 2.50 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C13H16N4OS2 |
| Exact Mass | 308.0766 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |