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
13.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.43, H-bond role recall 1.00
Reason: no major geometry red flags detected
2 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (9/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.404
ADMET + ECO + DL
ADMETscore (GDS)
0.430
absorption · distr. · metab.
DLscore
0.431
drug-likeness
P(SAFE)
0.15
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.750 kcal/mol/HA)
✓ Good fit quality (FQ -7.00)
✓ Good H-bonds (3 bonds)
✓ Good burial (58% SASA buried)
✓ Lipophilic contacts well-matched (68%)
✗ Moderate strain (13.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-20.260
kcal/mol
LE
-0.750
kcal/mol/HA
Fit Quality
-7.00
FQ (Leeson)
HAC
27
heavy atoms
MW
401
Da
LogP
3.74
cLogP
Final rank
3.2969
rank score
Inter norm
-0.716
normalised
Contacts
12
H-bonds 5
Interaction summary
HBD 2
HBA 1
HY 3
PI 1
CLASH 2
Interaction summary
HBD 2
HBA 1
HY 3
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN402
GLU467
LEU399
PHE396
PRO398
SER394
SER470
THR397
| ||
| Current overlap | 6 | Native recall | 0.75 |
| Jaccard | 0.43 | RMSD | - |
| HB strict | 1 | Strict recall | 0.50 |
| HB same residue+role | 1 | HB role recall | 1.00 |
| HB same residue | 1 | HB residue recall | 1.00 |
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | 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:221 | ||
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:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 590 | 1.6987671708136833 | -1.00673 | -27.7555 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 609 | 2.377009491885119 | -0.994915 | -25.5376 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 595 | 2.4016172153969837 | -1.15873 | -32.7604 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 584 | 3.2968822391372923 | -0.716215 | -20.2599 | 5 | 12 | 6 | 0.75 | 1.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.260kcal/mol
Ligand efficiency (LE)
-0.7504kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.001
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
400.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.74
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-52.74kcal/mol
Minimised FF energy
-66.55kcal/mol
SASA & burial
✓ computed
SASA (unbound)
627.9Ų
Total solvent-accessible surface area of free ligand
BSA total
364.1Ų
Buried surface area upon binding
BSA apolar
248.5Ų
Hydrophobic contacts buried
BSA polar
115.6Ų
Polar contacts buried
Fraction buried
58.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
68.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2963.3Ų
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
4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1589.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)