Ligand profile

ZINC39591801

Virtual-screening candidate from ZINC.

Bound to: VK055_1670 — glycyl radical enzyme, PFL2/glycerol dehydratasefamily protein

Via homolog UniProt E5Y378 Formula C₈H₁₈O₇S
Tanimoto 0.50
Mol. weight 258.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39591801
UniProt (similar protein)
E5Y378
Tanimoto
0.500
Target protein
VK055_1670

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.29 Da
LogP (Crippen) -1.08
H-bond donors 2
H-bond acceptors 6
TPSA 102.29 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₈H₁₈O₇S

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 102.3
  • −1 ≤ LogP ≤ 5 -1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.3
  • LogP ≤ 5 -1.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 102.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCOCCOCCOCCO
InChI 
InChI=1S/C8H18O7S/c9-1-2-13-3-4-14-5-6-15-7-8-16(10,11)12/h9H,1-8H2,(H,10,11,12)
InChIKey 
PWODSFSRWAVESG-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
8X3
Homolog
E5Y378

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_1670.

PDB 8

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

Ligand PDB entry

ZINC 20

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

Compound Similarity (Tanimoto)