EGF-00085 LEAD Green
O=C(CSc1nccs1)Nc1cc(Cl)cc(Cl)c1
0.729
Platform Score
2D Structure
C11H8Cl2N2OS2 | Exact mass: 317.9455
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
42
TPSA
319
MW
1
HBD
4.2
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 | 319.20 Da |
| TPSA | 42.0 A^2 |
| HBD | 1 |
| HBA | 4 |
| SlogP | 4.18 |
| Fsp3 | 0.091 |
| Rotatable Bonds | 4 |
| Rings | 2 (2 aromatic) |
| QED | 0.860 |
| SA Score | 2.17 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C11H8Cl2N2OS2 |
| Exact Mass | 317.9455 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |