EGF-00076 LEAD Green
O=S(=O)(NCc1ccccn1)c1cccc(Br)c1
0.756
Platform Score
2D Structure
C12H11BrN2O2S | Exact mass: 325.9725
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
59
TPSA
327
MW
1
HBD
2.3
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 | 327.20 Da |
| TPSA | 59.1 A^2 |
| HBD | 1 |
| HBA | 3 |
| SlogP | 2.32 |
| Fsp3 | 0.083 |
| Rotatable Bonds | 4 |
| Rings | 2 (2 aromatic) |
| QED | 0.938 |
| SA Score | 1.89 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C12H11BrN2O2S |
| Exact Mass | 325.9725 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |