Ligand profile

ZINC1553995

Virtual-screening candidate from ZINC.

Bound to: VK055_4031 — quinol monooxygenase monomer

Via homolog UniProt P0ADU2 Formula C₁₀H₆O₅S
Tanimoto 0.50
Mol. weight 238.22 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1553995
UniProt (similar protein)
P0ADU2
Tanimoto
0.500
Target protein
VK055_4031

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.22 Da
LogP (Crippen) 0.84
H-bond donors 1
H-bond acceptors 4
TPSA 88.51 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₀H₆O₅S

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 88.5
  • −1 ≤ LogP ≤ 5 0.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 0.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 88.5
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=C(S(=O)(=O)O)C(=O)c2ccccc21
InChI 
InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8/h1-5H,(H,13,14,15)
InChIKey 
IAGVANYWTGRDOU-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
VK3
Homolog
P0ADU2

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_4031.

PDB 1

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

Ligand PDB entry

ZINC 18

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

Compound Similarity (Tanimoto)