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
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
12.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.58, Jaccard 0.30, H-bond role recall 0.00
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.299
ADMET + ECO + DL
ADMETscore (GDS)
0.242
absorption · distr. · metab.
DLscore
0.409
drug-likeness
P(SAFE)
0.17
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.717 kcal/mol/HA)
✓ Good fit quality (FQ -6.99)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (12.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (21)
Score
-22.233
kcal/mol
LE
-0.717
kcal/mol/HA
Fit Quality
-6.99
FQ (Leeson)
HAC
31
heavy atoms
MW
420
Da
LogP
5.65
cLogP
Final rank
3.6091
rank score
Inter norm
-0.727
normalised
Contacts
18
H-bonds 3
Interaction summary
HBA 1
PC 1
HY 7
PI 3
CLASH 2
Interaction summary
HBA 1
PC 1
HY 7
PI 3
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
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: 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 | 7 | Native recall | 0.58 |
| Jaccard | 0.30 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 432 | 1.2819667923104754 | -1.07349 | -31.6975 | 4 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 508 | 1.4997382959729062 | -0.884852 | -27.6653 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 515 | 1.5254808840833125 | -0.881438 | -27.5456 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 454 | 1.9448945471273054 | -0.810123 | -19.1083 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 437 | 2.1596452852315497 | -1.03103 | -30.8386 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 491 | 2.1910489273537 | -0.662632 | -20.132 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 462 | 2.494395741736802 | -1.13889 | -33.7078 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 445 | 2.728551198212635 | -0.743102 | -21.4543 | 0 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 470 | 2.873293646185988 | -0.833854 | -25.7642 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 466 | 3.2298751185699697 | -0.724965 | -21.8245 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 505 | 3.6090669749400317 | -0.727024 | -22.2334 | 3 | 18 | 7 | 0.58 | 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
-22.233kcal/mol
Ligand efficiency (LE)
-0.7172kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.987
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
420.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.65
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
94.20kcal/mol
Minimised FF energy
81.39kcal/mol
SASA & burial
✓ computed
SASA (unbound)
682.9Ų
Total solvent-accessible surface area of free ligand
BSA total
578.4Ų
Buried surface area upon binding
BSA apolar
440.2Ų
Hydrophobic contacts buried
BSA polar
138.2Ų
Polar contacts buried
Fraction buried
84.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-6508.8Ų
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
2085.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)