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
12.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.64
Reason: no major geometry red flags detected
1 protein-contact clashes
62% of hydrophobic surface is solvent-exposed (10/16 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)
0.527
ADMET + ECO + DL
ADMETscore (GDS)
0.451
absorption · distr. · metab.
DLscore
0.469
drug-likeness
P(SAFE)
0.22
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.879 kcal/mol/HA)
✓ Good fit quality (FQ -7.76)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Moderate strain (12.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-20.215
kcal/mol
LE
-0.879
kcal/mol/HA
Fit Quality
-7.76
FQ (Leeson)
HAC
23
heavy atoms
MW
353
Da
LogP
1.89
cLogP
Final rank
3.9344
rank score
Inter norm
-1.060
normalised
Contacts
16
H-bonds 13
Interaction summary
HBD 1
HBA 7
HY 2
PI 2
CLASH 1
Interaction summary
HBD 1
HBA 7
HY 2
PI 2
CLASH 1
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
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 16 | Native recall | 0.94 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 8 | Strict recall | 0.62 |
| HB same residue+role | 7 | HB role recall | 0.64 |
| HB same residue | 7 | HB residue recall | 0.64 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 554 | 0.2203022561644955 | -1.36019 | -30.3993 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 567 | 1.6542963930149828 | -1.18885 | -26.8787 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 573 | 2.71578287337706 | -1.10311 | -22.1924 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 570 | 3.0587130104782503 | -1.48918 | -33.393 | 10 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 552 | 3.4718491156602886 | -1.32651 | -28.7854 | 12 | 18 | 5 | 0.29 | 0.18 | - | no | Open |
| 546 | 3.504691433720093 | -1.20709 | -25.4384 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 556 | 3.9343705953567754 | -1.06026 | -20.2148 | 13 | 16 | 16 | 0.94 | 0.64 | - | no | Current |
| 582 | 4.168655656750893 | -1.04725 | -22.6406 | 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
-20.215kcal/mol
Ligand efficiency (LE)
-0.8789kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.757
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
352.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.89
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-61.67kcal/mol
Minimised FF energy
-74.27kcal/mol
SASA & burial
✓ computed
SASA (unbound)
605.8Ų
Total solvent-accessible surface area of free ligand
BSA total
436.4Ų
Buried surface area upon binding
BSA apolar
323.7Ų
Hydrophobic contacts buried
BSA polar
112.7Ų
Polar contacts buried
Fraction buried
72.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2194.6Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
715.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)