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 and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
14.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.33, Jaccard 0.21, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.419
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.433
ADMET + ECO + DL
ADMETscore (GDS)
0.436
absorption · distr. · metab.
DLscore
0.437
drug-likeness
P(SAFE)
0.79
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.371 kcal/mol/HA)
✓ Good fit quality (FQ -11.69)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (14.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-28.782
kcal/mol
LE
-1.371
kcal/mol/HA
Fit Quality
-11.69
FQ (Leeson)
HAC
21
heavy atoms
MW
282
Da
LogP
3.59
cLogP
Final rank
1.8618
rank score
Inter norm
-1.119
normalised
Contacts
11
H-bonds 6
Interaction summary
HBD 2
HBA 4
HY 7
PI 1
CLASH 1
Interaction summary
HBD 2
HBA 4
HY 7
PI 1
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 0.21 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 573 | 0.551576491845297 | -1.40245 | -35.3105 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 543 | 1.3208835826658616 | -1.35843 | -32.4374 | 8 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 574 | 1.8617713990789397 | -1.11879 | -28.7815 | 6 | 11 | 4 | 0.33 | 0.00 | - | no | Current |
| 551 | 2.739289209847508 | -1.19332 | -24.7027 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.782kcal/mol
Ligand efficiency (LE)
-1.3705kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.690
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
282.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.59
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
68.83kcal/mol
Minimised FF energy
54.48kcal/mol
SASA & burial
✓ computed
SASA (unbound)
494.4Ų
Total solvent-accessible surface area of free ligand
BSA total
405.1Ų
Buried surface area upon binding
BSA apolar
347.9Ų
Hydrophobic contacts buried
BSA polar
57.2Ų
Polar contacts buried
Fraction buried
81.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6404.7Ų
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
2082.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)