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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
35.4 kcal/mol
Protein clashes
0
Internal clashes
15
Native overlap
contact recall 0.76, Jaccard 0.67, H-bond role recall 0.00
Reason: 15 internal clashes
15 intramolecular clashes
42% of hydrophobic surface appears solvent-exposed (13/31 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.486 kcal/mol/HA)
✓ Good fit quality (FQ -5.11)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Very high strain energy (35.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-19.919
kcal/mol
LE
-0.486
kcal/mol/HA
Fit Quality
-5.11
FQ (Leeson)
HAC
41
heavy atoms
MW
557
Da
LogP
3.13
cLogP
Final rank
2.2802
rank score
Inter norm
-0.629
normalised
Contacts
19
H-bonds 2
Interaction summary
HBA 2
HY 8
PI 4
CLASH 0
Interaction summary
HBA 2
HY 8
PI 4
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.
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: permissive.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY117
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
THR137
THR57
TYR122
VAL116
VAL9
| ||
| Current overlap | 16 | Native recall | 0.76 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
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:NAP201
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 249 | 2.2802411756382304 | -0.628809 | -19.9185 | 2 | 19 | 16 | 0.76 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.919kcal/mol
Ligand efficiency (LE)
-0.4858kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.105
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
556.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.13
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
57.22kcal/mol
Minimised FF energy
21.83kcal/mol
SASA & burial
✓ computed
SASA (unbound)
820.1Ų
Total solvent-accessible surface area of free ligand
BSA total
726.6Ų
Buried surface area upon binding
BSA apolar
604.6Ų
Hydrophobic contacts buried
BSA polar
122.0Ų
Polar contacts buried
Fraction buried
88.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1779.3Ų
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
1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
590.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)