EGF-03975 Red
Cc1sc2ncn(CC(=O)NCC[S+](C)[O-])c(=O)c2c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
0.314
Platform Score
2D Structure
C22H26ClN5O5S3 | Exact mass: 571.0785
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
128
TPSA
572
MW
1
HBD
1.4
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 | 572.10 Da |
| TPSA | 127.7 A^2 |
| HBD | 1 |
| HBA | 9 |
| SlogP | 1.43 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 8 |
| Rings | 4 (3 aromatic) |
| QED | 0.405 |
| SA Score | 3.49 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C22H26ClN5O5S3 |
| Exact Mass | 571.0785 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |