Ligand profile

ZINC66105193

Virtual-screening candidate from ZINC.

Bound to: VK055_5119 — thiazolinyl imide reductase family protein

Via homolog UniProt O54512 Formula C₁₀H₁₀N₂O₂S
Tanimoto 0.57
Mol. weight 222.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC66105193
UniProt (similar protein)
O54512
Tanimoto
0.568
Target protein
VK055_5119

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.27 Da
LogP (Crippen) 0.74
H-bond donors 2
H-bond acceptors 4
TPSA 75.68 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.20
Formula C₁₀H₁₀N₂O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 75.7
  • −1 ≤ LogP ≤ 5 0.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.3
  • LogP ≤ 5 0.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 75.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)[C@@H]1CSC(c2ccccc2O)=N1
InChI 
InChI=1S/C10H10N2O2S/c11-9(14)7-5-15-10(12-7)6-3-1-2-4-8(6)13/h1-4,7,13H,5H2,(H2,11,14)/t7-/m0/s1
InChIKey 
CMXJVCRUSKHTHR-ZETCQYMHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
6XR
Homolog
O54512

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5119.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 10

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)