Ligand profile

ZINC238618371

Virtual-screening candidate from ZINC.

Bound to: VK055_5070 — non-heme chloroperoxidase

Via homolog UniProt P9WNH5 Formula C₆H₅ClN₂O₄S
Tanimoto 0.61
Mol. weight 236.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238618371
UniProt (similar protein)
P9WNH5
Tanimoto
0.607
Target protein
VK055_5070

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.64 Da
LogP (Crippen) 0.90
H-bond donors 1
H-bond acceptors 4
TPSA 103.30 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₆H₅ClN₂O₄S

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 103.3
  • −1 ≤ LogP ≤ 5 0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.6
  • LogP ≤ 5 0.90
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 103.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChI 
InChI=1S/C6H5ClN2O4S/c7-4-1-5(9(10)11)3-6(2-4)14(8,12)13/h1-3H,(H2,8,12,13)
InChIKey 
HORRPOLLRFXWIV-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
6OT
Homolog
P9WNH5

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_5070.

PDB 16

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)