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 but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
18.4 kcal/mol
Protein clashes
0
Internal clashes
8
Native overlap
contact recall 0.79, Jaccard 0.65, H-bond role recall 0.43
Reason: 8 internal clashes
8 intramolecular clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.768
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.557
ADMET + ECO + DL
ADMETscore (GDS)
0.553
absorption · distr. · metab.
DLscore
0.438
drug-likeness
P(SAFE)
0.18
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.031 kcal/mol/HA)
✓ Good fit quality (FQ -9.10)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Moderate strain (18.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-23.715
kcal/mol
LE
-1.031
kcal/mol/HA
Fit Quality
-9.10
FQ (Leeson)
HAC
23
heavy atoms
MW
314
Da
LogP
1.19
cLogP
Final rank
2.6213
rank score
Inter norm
-1.271
normalised
Contacts
19
H-bonds 7
Interaction summary
HBD 1
HBA 6
HY 6
PI 3
CLASH 0
Interaction summary
HBD 1
HBA 6
HY 6
PI 3
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 15 | Native recall | 0.79 |
| Jaccard | 0.65 | RMSD | - |
| HB strict | 4 | Strict recall | 0.44 |
| HB same residue+role | 3 | HB role recall | 0.43 |
| HB same residue | 4 | HB residue recall | 0.57 |
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 628 | 0.18702354902015306 | -1.17891 | -22.6406 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 616 | 0.6285692150163996 | -1.03442 | -15.6318 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 617 | 2.579057013340084 | -1.22393 | -23.9439 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 636 | 2.6212597648646407 | -1.27144 | -23.7154 | 7 | 19 | 15 | 0.79 | 0.43 | - | no | Current |
| 635 | 2.628679045735035 | -1.08796 | -19.974 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 639 | 2.942909683415412 | -1.07862 | -18.8879 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 626 | 4.096418414128663 | -1.32544 | -25.1928 | 10 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 622 | 4.311340728481773 | -1.06258 | -19.8805 | 8 | 12 | 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
-23.715kcal/mol
Ligand efficiency (LE)
-1.0311kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.100
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
314.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.19
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
37.03kcal/mol
Minimised FF energy
18.61kcal/mol
SASA & burial
✓ computed
SASA (unbound)
589.2Ų
Total solvent-accessible surface area of free ligand
BSA total
457.8Ų
Buried surface area upon binding
BSA apolar
369.7Ų
Hydrophobic contacts buried
BSA polar
88.1Ų
Polar contacts buried
Fraction buried
77.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2546.7Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1375.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)