EGF-06598 Red
Cn1c[n+](C)c2sc(SSc3ccc(N=Nc4ccccc4)cc3)nc21
0.239
Platform Score
2D Structure
C18H16N5S3+ | Exact mass: 398.0562
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
46
TPSA
399
MW
0
HBD
5.7
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 | 398.60 Da |
| TPSA | 46.4 A^2 |
| HBD | 0 |
| HBA | 7 |
| SlogP | 5.67 |
| Fsp3 | 0.111 |
| Rotatable Bonds | 5 |
| Rings | 4 (4 aromatic) |
| QED | 0.247 |
| SA Score | 3.40 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C18H16N5S3+ |
| Exact Mass | 398.0562 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |