EGF-05599 Red
COc1ccc2n[nH]c(-c3csc(CNC(=O)NCc4nc[nH]n4)n3)c2c1
0.251
Platform Score
2D Structure
C16H16N8O2S | Exact mass: 384.1117
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
134
TPSA
384
MW
4
HBD
1.8
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 | 384.40 Da |
| TPSA | 133.5 A^2 |
| HBD | 4 |
| HBA | 7 |
| SlogP | 1.81 |
| Fsp3 | 0.188 |
| Rotatable Bonds | 6 |
| Rings | 4 (4 aromatic) |
| QED | 0.401 |
| SA Score | 3.15 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C16H16N8O2S |
| Exact Mass | 384.1117 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |