Ligand profile

ZINC34564963

Virtual-screening candidate from ZINC.

Bound to: VK055_1276 — bacterial regulatory helix-turn-helix, lysR family protein

Via homolog UniProt P94678 Formula C₁₃H₁₂O₃S
Tanimoto 0.90
Mol. weight 248.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34564963
UniProt (similar protein)
P94678
Tanimoto
0.900
Target protein
VK055_1276

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.30 Da
LogP (Crippen) 2.91
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.08
Formula C₁₃H₁₂O₃S

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 54.4
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.3
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChI 
InChI=1S/C13H12O3S/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)17(14,15)16/h2-9H,1H3,(H,14,15,16)
InChIKey 
JTPAMGSEWWMRMO-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
TSU
Homolog
P94678

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_1276.

PDB 8

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)