EGF-00453 Green
Cn1c(SCC(=O)Cc2cccs2)nnc1-c1ccc(Cl)cc1Cl
0.558
Platform Score
2D Structure
C16H13Cl2N3OS2 | Exact mass: 396.9877
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
48
TPSA
398
MW
0
HBD
4.8
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 | 398.30 Da |
| TPSA | 47.8 A^2 |
| HBD | 0 |
| HBA | 6 |
| SlogP | 4.75 |
| Fsp3 | 0.188 |
| Rotatable Bonds | 6 |
| Rings | 3 (3 aromatic) |
| QED | 0.562 |
| SA Score | 2.37 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C16H13Cl2N3OS2 |
| Exact Mass | 396.9877 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |