FAIRMol

TC223

Pose ID 6981 Compound 1236 Pose 207

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T11
L. infantum SIR2 L. infantum
Ligand TC223

3D complex viewer

Strict H-bonds Permissive H-bonds
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
22.3 kcal/mol
Protein clashes
0
Internal clashes
11
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.40
Burial
65%
Hydrophobic fit
89%
Reason: 11 internal clashes
11 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.834 kcal/mol/HA) ✓ Good fit quality (FQ -7.78) ✓ Good burial (65% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ High strain energy (22.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-22.511
kcal/mol
LE
-0.834
kcal/mol/HA
Fit Quality
-7.78
FQ (Leeson)
HAC
27
heavy atoms
MW
406
Da
LogP
0.72
cLogP
Final rank
1.7746
rank score
Inter norm
-0.878
normalised
Contacts
14
H-bonds 2
Strain ΔE
22.3 kcal/mol
SASA buried
65%
Lipo contact
89% BSA apolar/total
SASA unbound
683 Ų
Apolar buried
393 Ų

Interaction summary

HBD 2 HY 5 PI 2 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

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.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict1Strict recall0.20
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
207 1.7746159580375536 -0.877756 -22.5112 2 14 14 0.78 0.40 - no Current
263 2.075301299521063 -1.00872 -28.0541 4 18 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.511kcal/mol
Ligand efficiency (LE) -0.8337kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.779
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 405.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.72
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 28.54kcal/mol
Minimised FF energy 6.19kcal/mol

SASA & burial

✓ computed
SASA (unbound) 682.5Ų
Total solvent-accessible surface area of free ligand
BSA total 443.6Ų
Buried surface area upon binding
BSA apolar 392.8Ų
Hydrophobic contacts buried
BSA polar 50.8Ų
Polar contacts buried
Fraction buried 65.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1998.2Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 986.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)