EGF-05334 Red
CC(=O)c1cccc(N=C2NC3CC(CO)C(O)C(O)C3S2)c1
0.252
Platform Score
2D Structure
C16H20N2O4S | Exact mass: 336.1144
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
102
TPSA
336
MW
4
HBD
0.7
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 | 336.40 Da |
| TPSA | 102.2 A^2 |
| HBD | 4 |
| HBA | 6 |
| SlogP | 0.68 |
| Fsp3 | 0.500 |
| Rotatable Bonds | 3 |
| Rings | 3 (1 aromatic) |
| QED | 0.606 |
| SA Score | 4.52 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C16H20N2O4S |
| Exact Mass | 336.1144 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |