EGF-00450 Green
O=C(N=c1[nH]c(-c2cccs2)cs1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
0.553
Platform Score
2D Structure
C18H16ClN3O3S3 | Exact mass: 453.0042
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
83
TPSA
454
MW
1
HBD
3.7
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 | 454.00 Da |
| TPSA | 82.6 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 3.74 |
| Fsp3 | 0.222 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.653 |
| SA Score | 3.30 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C18H16ClN3O3S3 |
| Exact Mass | 453.0042 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |