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 medium
Native strong
SASA done
Strain ΔE
27.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.81, Jaccard 0.68, H-bond role recall 0.60
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.359
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.362
ADMET + ECO + DL
ADMETscore (GDS)
0.323
absorption · distr. · metab.
DLscore
0.432
drug-likeness
P(SAFE)
0.25
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 (-0.788 kcal/mol/HA)
✓ Good fit quality (FQ -7.60)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ High strain energy (27.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-23.650
kcal/mol
LE
-0.788
kcal/mol/HA
Fit Quality
-7.60
FQ (Leeson)
HAC
30
heavy atoms
MW
423
Da
LogP
4.27
cLogP
Final rank
3.2079
rank score
Inter norm
-0.965
normalised
Contacts
16
H-bonds 12
Interaction summary
HBD 1
HBA 11
HY 4
PI 4
CLASH 4
Interaction summary
HBD 1
HBA 11
HY 4
PI 4
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.
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 | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 13 | Native recall | 0.81 |
| Jaccard | 0.68 | RMSD | - |
| HB strict | 8 | Strict recall | 0.67 |
| HB same residue+role | 6 | HB role recall | 0.60 |
| HB same residue | 6 | HB residue recall | 0.60 |
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121 | ||
Receptor context
1 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 1
Excluded HETATM 0
Kept cofactors / ions
A:CSD72
All stored poses for this docking hit
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.650kcal/mol
Ligand efficiency (LE)
-0.7883kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.604
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
422.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.27
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
50.55kcal/mol
Minimised FF energy
23.10kcal/mol
SASA & burial
✓ computed
SASA (unbound)
650.3Ų
Total solvent-accessible surface area of free ligand
BSA total
520.9Ų
Buried surface area upon binding
BSA apolar
387.0Ų
Hydrophobic contacts buried
BSA polar
133.8Ų
Polar contacts buried
Fraction buried
80.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2173.5Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
797.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)