Ligand profile

ZINC216654421

Virtual-screening candidate from ZINC.

Bound to: VK055_4141 — ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6 family protein

Via homolog UniProt Q9HWJ1 Formula C₈H₁₀N₂O₃S
Tanimoto 0.56
Mol. weight 214.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC216654421
UniProt (similar protein)
Q9HWJ1
Tanimoto
0.562
Target protein
VK055_4141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.25 Da
LogP (Crippen) -0.26
H-bond donors 2
H-bond acceptors 4
TPSA 103.25 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.12
Formula C₈H₁₀N₂O₃S

Drug-likeness

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

Permeability proxy Check

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 103.2
  • −1 ≤ LogP ≤ 5 -0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.2
  • LogP ≤ 5 -0.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 103.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccccc1C(=O)CS(N)(=O)=O
InChI 
InChI=1S/C8H10N2O3S/c9-7-4-2-1-3-6(7)8(11)5-14(10,12)13/h1-4H,5,9H2,(H2,10,12,13)
InChIKey 
JNHQQVREOUKNBH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
61M
Homolog
Q9HWJ1

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_4141.

PDB 1

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

Ligand PDB entry

ZINC 25

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

Compound Similarity (Tanimoto)