Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
19.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.55
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
43% of hydrophobic surface appears solvent-exposed (6/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.559 kcal/mol/HA)
✓ Good fit quality (FQ -13.54)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (61%)
✗ Moderate strain (19.4 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (10)
Score
-34.302
kcal/mol
LE
-1.559
kcal/mol/HA
Fit Quality
-13.54
FQ (Leeson)
HAC
22
heavy atoms
MW
352
Da
LogP
3.59
cLogP
Interaction summary
HB 9
HY 6
PI 2
CLASH 3
⚠ Exposure 42%
Interaction summary
HB 9
HY 6
PI 2
CLASH 3
⚠ Exposure 42%
Partial hydrophobic solvent exposure
43% of hydrophobic surface appears solvent-exposed (6/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 14
Buried (contacted) 8
Exposed 6
LogP 3.59
H-bonds 9
Exposed fragments:
phenyl (4/5 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 0.969 | Score | -34.302 |
|---|---|---|---|
| Inter norm | -1.124 | Intra norm | -0.436 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 9 |
| Artifact reason | geometry warning; 3 clashes; 10 protein contact clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY77
HIS105
HIS14
HIS141
SER46
THR74
TYR49
| ||
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 | ||
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 | 14 | Native recall | 0.82 |
| Jaccard | 0.78 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 6 | HB residue recall | 0.55 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 643 | 0.9687684122341536 | -1.12365 | -34.3022 | 9 | 15 | 14 | 0.82 | 0.55 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-34.302kcal/mol
Ligand efficiency (LE)
-1.5592kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-13.537
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
352.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.59
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
26.25kcal/mol
Minimised FF energy
6.82kcal/mol
SASA & burial
✓ computed
SASA (unbound)
573.4Ų
Total solvent-accessible surface area of free ligand
BSA total
438.8Ų
Buried surface area upon binding
BSA apolar
268.9Ų
Hydrophobic contacts buried
BSA polar
169.9Ų
Polar contacts buried
Fraction buried
76.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
61.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2125.7Ų
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
656.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)