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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
18.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.83, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
65% of hydrophobic surface is solvent-exposed (11/17 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: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.846
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.576
ADMET + ECO + DL
ADMETscore (GDS)
0.548
absorption · distr. · metab.
DLscore
0.467
drug-likeness
P(SAFE)
0.25
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.854 kcal/mol/HA)
✓ Good fit quality (FQ -7.65)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Moderate strain (18.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-20.484
kcal/mol
LE
-0.854
kcal/mol/HA
Fit Quality
-7.65
FQ (Leeson)
HAC
24
heavy atoms
MW
348
Da
LogP
1.24
cLogP
Final rank
4.7656
rank score
Inter norm
-1.128
normalised
Contacts
17
H-bonds 10
Interaction summary
HBD 1
HBA 5
HY 3
PI 2
CLASH 1
Interaction summary
HBD 1
HBA 5
HY 3
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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 | 15 | Native recall | 0.94 |
| Jaccard | 0.83 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 4 | HB role recall | 0.40 |
| HB same residue | 5 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 563 | 1.8928814771868634 | -1.35453 | -27.4463 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 574 | 2.872704971680777 | -0.996415 | -15.7931 | 13 | 17 | 5 | 0.31 | 0.30 | - | no | Open |
| 592 | 3.431950118215558 | -0.961984 | -15.4549 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 586 | 4.280581100652397 | -1.48063 | -29.2583 | 13 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 570 | 4.765644166236609 | -1.12764 | -20.4843 | 10 | 17 | 15 | 0.94 | 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
-20.484kcal/mol
Ligand efficiency (LE)
-0.8535kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.649
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
348.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.24
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-48.74kcal/mol
Minimised FF energy
-66.99kcal/mol
SASA & burial
✓ computed
SASA (unbound)
636.1Ų
Total solvent-accessible surface area of free ligand
BSA total
456.4Ų
Buried surface area upon binding
BSA apolar
329.1Ų
Hydrophobic contacts buried
BSA polar
127.3Ų
Polar contacts buried
Fraction buried
71.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2152.0Ų
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
793.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)