EGF-01012 Green
O=C(O)CSc1nnc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)s1
0.582
Platform Score
2D Structure
C14H14Cl2N4O2S2 | Exact mass: 403.9935
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
70
TPSA
405
MW
1
HBD
3.4
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 | 405.30 Da |
| TPSA | 69.6 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 3.35 |
| Fsp3 | 0.357 |
| Rotatable Bonds | 5 |
| Rings | 3 (2 aromatic) |
| QED | 0.765 |
| SA Score | 2.27 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C14H14Cl2N4O2S2 |
| Exact Mass | 403.9935 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |