Ligand profile

ZINC389634

Virtual-screening candidate from ZINC.

Bound to: VK055_1442 — pyrimidine utilization protein D

Via homolog UniProt O07015 Formula C₁₄H₁₄O₂S
Tanimoto 0.71
Mol. weight 246.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC389634
UniProt (similar protein)
O07015
Tanimoto
0.714
Target protein
VK055_1442

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.33 Da
LogP (Crippen) 2.80
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.14
Formula C₁₄H₁₄O₂S

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 34.1
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.3
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Cc1ccccc1)Cc1ccccc1
InChI 
InChI=1S/C14H14O2S/c15-17(16,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey 
AWHNUHMUCGRKRA-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
PMS
Homolog
O07015

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_1442.

PDB 5

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)