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
10.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.74, H-bond role recall 0.50
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.895 kcal/mol/HA)
✓ Good fit quality (FQ -8.24)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (67% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Moderate strain (10.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.262
kcal/mol
LE
-0.895
kcal/mol/HA
Fit Quality
-8.24
FQ (Leeson)
HAC
26
heavy atoms
MW
372
Da
LogP
2.94
cLogP
Final rank
3.8456
rank score
Inter norm
-1.086
normalised
Contacts
17
H-bonds 12
Interaction summary
HBD 1
HBA 6
HY 3
PI 4
CLASH 2
Interaction summary
HBD 1
HBA 6
HY 3
PI 4
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.
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 | 14 | Native recall | 0.88 |
| Jaccard | 0.74 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 5 | HB role recall | 0.50 |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 506 | 0.4754442014664873 | -0.866465 | -17.7436 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 499 | 0.6625064591564637 | -1.01915 | -20.2949 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 474 | 3.0237680125739086 | -0.972343 | -19.2689 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 461 | 3.8456029025782232 | -1.08628 | -23.2623 | 12 | 17 | 14 | 0.88 | 0.50 | - | no | Current |
| 484 | 4.070340177265735 | -0.975432 | -21.9677 | 12 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 479 | 4.280190594778117 | -1.46863 | -35.2248 | 14 | 17 | 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
-23.262kcal/mol
Ligand efficiency (LE)
-0.8947kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.243
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
372.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.94
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-75.22kcal/mol
Minimised FF energy
-86.04kcal/mol
SASA & burial
✓ computed
SASA (unbound)
648.6Ų
Total solvent-accessible surface area of free ligand
BSA total
433.4Ų
Buried surface area upon binding
BSA apolar
283.1Ų
Hydrophobic contacts buried
BSA polar
150.3Ų
Polar contacts buried
Fraction buried
66.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2149.3Ų
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
803.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)