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 medium
Native strong
SASA done
Strain ΔE
8.5 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.81, Jaccard 0.59, H-bond role recall 0.20
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.362
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.522
ADMET + ECO + DL
ADMETscore (GDS)
0.631
absorption · distr. · metab.
DLscore
0.427
drug-likeness
P(SAFE)
0.40
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.326 kcal/mol/HA)
✓ Good fit quality (FQ -11.09)
✓ Good H-bonds (4 bonds)
✓ Deep burial (94% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Moderate strain (8.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-26.514
kcal/mol
LE
-1.326
kcal/mol/HA
Fit Quality
-11.09
FQ (Leeson)
HAC
20
heavy atoms
MW
271
Da
LogP
2.23
cLogP
Final rank
3.9775
rank score
Inter norm
-1.424
normalised
Contacts
19
H-bonds 9
Interaction summary
HBD 2
HBA 2
HY 4
PI 3
CLASH 5
Interaction summary
HBD 2
HBA 2
HY 4
PI 3
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
| 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 | 0.59 | RMSD | - |
| HB strict | 2 | Strict recall | 0.17 |
| HB same residue+role | 2 | HB role recall | 0.20 |
| HB same residue | 3 | HB residue recall | 0.30 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 521 | -0.07895923437601685 | -1.64823 | -27.6509 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 521 | 0.6898490708952878 | -1.39958 | -22.7449 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 528 | 0.7995282429380937 | -1.68304 | -30.0302 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 537 | 0.9000688127635621 | -1.5798 | -28.6387 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 555 | 1.898156266383085 | -1.19422 | -20.9939 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 552 | 2.174966198704028 | -1.36094 | -22.3096 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 537 | 3.7603426496280146 | -1.12156 | -19.3209 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 530 | 3.9775243006343235 | -1.42387 | -26.5144 | 9 | 19 | 13 | 0.81 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.514kcal/mol
Ligand efficiency (LE)
-1.3257kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.094
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
271.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.23
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
8.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
65.28kcal/mol
Minimised FF energy
56.76kcal/mol
SASA & burial
✓ computed
SASA (unbound)
482.0Ų
Total solvent-accessible surface area of free ligand
BSA total
454.5Ų
Buried surface area upon binding
BSA apolar
356.6Ų
Hydrophobic contacts buried
BSA polar
97.9Ų
Polar contacts buried
Fraction buried
94.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2077.7Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
761.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)