EGF-06646 Red
O=C(N=c1[nH]c(-c2cccnc2)[n+]([O-])c2sc(-c3ccccc3)cc12)C1CCC1
0.296
Platform Score
2D Structure
C22H18N4O2S | Exact mass: 402.115
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
85
TPSA
402
MW
1
HBD
3.8
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 | 402.50 Da |
| TPSA | 85.0 A^2 |
| HBD | 1 |
| HBA | 4 |
| SlogP | 3.82 |
| Fsp3 | 0.182 |
| Rotatable Bonds | 3 |
| Rings | 5 (4 aromatic) |
| QED | 0.418 |
| SA Score | 3.25 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C22H18N4O2S |
| Exact Mass | 402.115 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |