Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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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
24.1 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.69, Jaccard 0.69, H-bond role recall 0.40
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
72% of hydrophobic surface is solvent-exposed (21/29 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.376
ADMET + ECO + DL
ADMETscore (GDS)
0.413
absorption · distr. · metab.
DLscore
0.368
drug-likeness
P(SAFE)
0.72
GDS classification
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.547 kcal/mol/HA)
✓ Good fit quality (FQ -5.78)
✓ Strong H-bond network (9 bonds)
✓ Good burial (53% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ High strain energy (24.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (18)
Score
-22.973
kcal/mol
LE
-0.547
kcal/mol/HA
Fit Quality
-5.78
FQ (Leeson)
HAC
42
heavy atoms
MW
581
Da
LogP
5.74
cLogP
Final rank
4.9859
rank score
Inter norm
-0.640
normalised
Contacts
11
H-bonds 12
Interaction summary
HBA 9
HY 2
PI 3
CLASH 5
Interaction summary
HBA 9
HY 2
PI 3
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 11 | Native recall | 0.69 |
| Jaccard | 0.69 | RMSD | - |
| HB strict | 6 | Strict recall | 0.50 |
| HB same residue+role | 4 | HB role recall | 0.40 |
| HB same residue | 4 | HB residue recall | 0.40 |
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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 25 | 3.5377601814859583 | -0.793637 | -27.9227 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 14 | 4.985929398602023 | -0.639639 | -22.973 | 12 | 11 | 11 | 0.69 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.973kcal/mol
Ligand efficiency (LE)
-0.5470kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.781
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
42HA
Physicochemical properties
Molecular weight
580.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.74
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
29.26kcal/mol
Minimised FF energy
5.12kcal/mol
SASA & burial
✓ computed
SASA (unbound)
804.0Ų
Total solvent-accessible surface area of free ligand
BSA total
425.0Ų
Buried surface area upon binding
BSA apolar
358.0Ų
Hydrophobic contacts buried
BSA polar
67.0Ų
Polar contacts buried
Fraction buried
52.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2305.6Ų
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
850.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)