Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
25.1 kcal/mol
Protein clashes
0
Internal clashes
11
Native overlap
contact recall 0.83, Jaccard 0.50, H-bond role recall 0.00
Reason: 11 internal clashes
11 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.762 kcal/mol/HA)
✓ Good fit quality (FQ -7.56)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ High strain energy (25.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-25.149
kcal/mol
LE
-0.762
kcal/mol/HA
Fit Quality
-7.56
FQ (Leeson)
HAC
33
heavy atoms
MW
454
Da
LogP
4.18
cLogP
Final rank
4.7040
rank score
Inter norm
-0.791
normalised
Contacts
18
H-bonds 8
Interaction summary
HBD 2
HBA 4
HY 4
PI 0
CLASH 0
Interaction summary
HBD 2
HBA 4
HY 4
PI 0
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5S9T | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA365
ARG228
ARG331
GLY229
LEU332
LEU334
MET333
PHE198
PHE230
SER364
THR374
VAL366
| ||
| Current overlap | 10 | Native recall | 0.83 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
1033 residues
| Protein target | T17 | Atoms | 15160 |
|---|---|---|---|
| Residues | 1033 | Chains | 2 |
| Residue summary | VAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408 | ||
Receptor context
2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
B:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 235 | 1.0916650117864246 | -0.882993 | -28.8948 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 343 | 2.313507992477229 | -0.70461 | -21.8315 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 259 | 3.9311177740481384 | -0.676288 | -21.0471 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 267 | 4.704029710952499 | -0.791258 | -25.1493 | 8 | 18 | 10 | 0.83 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.149kcal/mol
Ligand efficiency (LE)
-0.7621kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.561
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
453.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.18
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
109.23kcal/mol
Minimised FF energy
84.12kcal/mol
SASA & burial
✓ computed
SASA (unbound)
720.6Ų
Total solvent-accessible surface area of free ligand
BSA total
567.4Ų
Buried surface area upon binding
BSA apolar
450.6Ų
Hydrophobic contacts buried
BSA polar
116.8Ų
Polar contacts buried
Fraction buried
78.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6605.1Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
2061.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)