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
Promising
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
16.0 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 0.33, Jaccard 0.22, H-bond role recall 0.00
Reason: 6 internal clashes
6 intramolecular clashes
35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.381
ADMET + ECO + DL
ADMETscore (GDS)
0.343
absorption · distr. · metab.
DLscore
0.507
drug-likeness
P(SAFE)
0.84
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.968 kcal/mol/HA)
✓ Good fit quality (FQ -9.03)
✓ Good H-bonds (4 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (71%)
✗ Moderate strain (16.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-26.127
kcal/mol
LE
-0.968
kcal/mol/HA
Fit Quality
-9.03
FQ (Leeson)
HAC
27
heavy atoms
MW
390
Da
LogP
2.80
cLogP
Final rank
2.7361
rank score
Inter norm
-0.929
normalised
Contacts
10
H-bonds 5
Interaction summary
HBD 1
HBA 3
HY 5
PI 1
CLASH 0
Interaction summary
HBD 1
HBA 3
HY 5
PI 1
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
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | 4 | Native recall | 0.33 |
| Jaccard | 0.22 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 431 | 1.9530901856513212 | -0.920561 | -23.7058 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 461 | 2.7361334549037335 | -0.928626 | -26.127 | 5 | 10 | 4 | 0.33 | 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
-26.127kcal/mol
Ligand efficiency (LE)
-0.9677kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.028
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
389.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.80
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-51.01kcal/mol
Minimised FF energy
-67.05kcal/mol
SASA & burial
✓ computed
SASA (unbound)
666.8Ų
Total solvent-accessible surface area of free ligand
BSA total
443.0Ų
Buried surface area upon binding
BSA apolar
312.9Ų
Hydrophobic contacts buried
BSA polar
130.1Ų
Polar contacts buried
Fraction buried
66.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
70.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6506.3Ų
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
2070.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)