EGF-05998 Red
COc1cc(C=C2SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCCOc1ccc(C)cc1
0.223
Platform Score
2D Structure
C29H27NO7S | Exact mass: 533.1508
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
102
TPSA
534
MW
1
HBD
5.8
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 | 533.60 Da |
| TPSA | 102.4 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 5.79 |
| Fsp3 | 0.207 |
| Rotatable Bonds | 11 |
| Rings | 4 (3 aromatic) |
| QED | 0.244 |
| SA Score | 2.30 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C29H27NO7S |
| Exact Mass | 533.1508 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |