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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
22.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.88, H-bond role recall 0.64
Reason: no major geometry red flags detected
1 protein-contact clashes
54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.902
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.582
ADMET + ECO + DL
ADMETscore (GDS)
0.543
absorption · distr. · metab.
DLscore
0.461
drug-likeness
P(SAFE)
0.17
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.112 kcal/mol/HA)
✓ Good fit quality (FQ -9.65)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (61%)
✗ High strain energy (22.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-24.462
kcal/mol
LE
-1.112
kcal/mol/HA
Fit Quality
-9.65
FQ (Leeson)
HAC
22
heavy atoms
MW
344
Da
LogP
0.95
cLogP
Final rank
4.3142
rank score
Inter norm
-1.185
normalised
Contacts
15
H-bonds 14
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 | 15 | Native recall | 0.88 |
| Jaccard | 0.88 | RMSD | - |
| HB strict | 9 | Strict recall | 0.69 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 591 | 2.5391141885619666 | -1.12169 | -24.8686 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 568 | 2.805370864558984 | -1.36184 | -28.2203 | 12 | 19 | 5 | 0.29 | 0.27 | - | no | Open |
| 584 | 3.4621021031939097 | -1.55417 | -33.2451 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 572 | 4.314204209146781 | -1.18549 | -24.4621 | 14 | 15 | 15 | 0.88 | 0.64 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.462kcal/mol
Ligand efficiency (LE)
-1.1119kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.654
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
344.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.95
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-149.17kcal/mol
Minimised FF energy
-171.83kcal/mol
SASA & burial
✓ computed
SASA (unbound)
555.9Ų
Total solvent-accessible surface area of free ligand
BSA total
394.0Ų
Buried surface area upon binding
BSA apolar
241.3Ų
Hydrophobic contacts buried
BSA polar
152.7Ų
Polar contacts buried
Fraction buried
70.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
61.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2090.6Ų
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
717.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)