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 strong
SASA done
Strain ΔE
11.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.60, H-bond role recall 0.10
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)
0.408
ADMET + ECO + DL
ADMETscore (GDS)
0.423
absorption · distr. · metab.
DLscore
0.457
drug-likeness
P(SAFE)
0.21
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.404 kcal/mol/HA)
✓ Good fit quality (FQ -11.98)
✓ Good H-bonds (5 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Moderate strain (11.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-29.484
kcal/mol
LE
-1.404
kcal/mol/HA
Fit Quality
-11.98
FQ (Leeson)
HAC
21
heavy atoms
MW
347
Da
LogP
2.96
cLogP
Final rank
3.9641
rank score
Inter norm
-1.389
normalised
Contacts
16
H-bonds 9
Interaction summary
HBD 3
HBA 2
HY 2
PI 1
CLASH 2
Interaction summary
HBD 3
HBA 2
HY 2
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 | 12 | Native recall | 0.75 |
| Jaccard | 0.60 | RMSD | - |
| HB strict | 1 | Strict recall | 0.08 |
| HB same residue+role | 1 | HB role recall | 0.10 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 559 | 0.0433536241439135 | -1.15279 | -22.47 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 572 | 3.7744611706346776 | -1.37968 | -28.1088 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 550 | 3.964106664130674 | -1.38928 | -29.4843 | 9 | 16 | 12 | 0.75 | 0.10 | - | no | Current |
| 553 | 4.155337874581382 | -1.21123 | -20.7151 | 14 | 17 | 5 | 0.31 | 0.30 | - | no | Open |
| 567 | 4.512175141844382 | -1.69234 | -31.4325 | 13 | 20 | 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
-29.484kcal/mol
Ligand efficiency (LE)
-1.4040kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.976
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
347.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.96
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-51.28kcal/mol
Minimised FF energy
-62.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
537.9Ų
Total solvent-accessible surface area of free ligand
BSA total
434.7Ų
Buried surface area upon binding
BSA apolar
316.6Ų
Hydrophobic contacts buried
BSA polar
118.1Ų
Polar contacts buried
Fraction buried
80.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2039.9Ų
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
830.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)