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
Reject
SASA cached
Likely artefact or unreliable pose
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
20.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.54, Jaccard 0.44
Reason: no major geometry red flags detected
1 protein-contact clashes
36% of hydrophobic surface appears solvent-exposed (9/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.225
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.441
ADMET + ECO + DL
ADMETscore (GDS)
0.514
absorption · distr. · metab.
DLscore
0.440
drug-likeness
P(SAFE)
0.77
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Risk
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.616 kcal/mol/HA)
✓ Good fit quality (FQ -6.05)
✓ Strong H-bond network (7 bonds)
✓ Good burial (56% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ High strain energy (20.6 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (8)
✗ Many internal clashes (13)
Score
-19.698
kcal/mol
LE
-0.616
kcal/mol/HA
Fit Quality
-6.05
FQ (Leeson)
HAC
32
heavy atoms
MW
438
Da
LogP
4.28
cLogP
Final rank
2.0142
rank score
Inter norm
-0.775
normalised
Contacts
10
H-bonds 10
Interaction summary
HBD 1
HBA 6
HY 3
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 6
HY 3
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 7 | Native recall | 0.54 |
| Jaccard | 0.44 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 340 | 1.3223938073115098 | -0.927161 | -24.2651 | 8 | 16 | 0 | 0.00 | - | - | no | Open |
| 394 | 2.014161173473132 | -0.775497 | -19.6976 | 10 | 10 | 7 | 0.54 | - | - | no | Current |
| 290 | 2.73482945957276 | -0.878682 | -21.3656 | 12 | 17 | 0 | 0.00 | - | - | no | Open |
| 249 | 3.165423711787248 | -0.802147 | -20.1063 | 3 | 19 | 0 | 0.00 | - | - | no | Open |
| 314 | 3.7162080227370713 | -0.874068 | -20.3152 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 365 | 3.9636524130908617 | -0.716261 | -19.4033 | 6 | 14 | 0 | 0.00 | - | - | no | Open |
| 217 | 4.166365624759972 | -0.935886 | -25.7232 | 10 | 16 | 0 | 0.00 | - | - | no | Open |
| 330 | 4.277927265958028 | -0.950834 | -24.4595 | 5 | 17 | 0 | 0.00 | - | - | no | Open |
| 321 | 4.96208626260307 | -0.705542 | -18.3404 | 7 | 11 | 0 | 0.00 | - | - | no | Open |
| 241 | 5.4952799348659935 | -0.968125 | -29.9385 | 9 | 25 | 0 | 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
-19.698kcal/mol
Ligand efficiency (LE)
-0.6156kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.053
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
437.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.28
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
48.83kcal/mol
Minimised FF energy
28.26kcal/mol
SASA & burial
✓ computed
SASA (unbound)
710.5Ų
Total solvent-accessible surface area of free ligand
BSA total
398.8Ų
Buried surface area upon binding
BSA apolar
314.4Ų
Hydrophobic contacts buried
BSA polar
84.4Ų
Polar contacts buried
Fraction buried
56.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3068.1Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1552.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)