Ligand profile

ZINC42684404

Virtual-screening candidate from ZINC.

Bound to: VK055_1328 — cupin superfamily protein

Via homolog UniProt Q9H6W3 Formula C₇H₇NO₄S
Tanimoto 0.53
Mol. weight 201.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC42684404
UniProt (similar protein)
Q9H6W3
Tanimoto
0.531
Target protein
VK055_1328

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.20 Da
LogP (Crippen) 0.18
H-bond donors 1
H-bond acceptors 4
TPSA 84.33 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.14
Formula C₇H₇NO₄S

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 84.3
  • −1 ≤ LogP ≤ 5 0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.2
  • LogP ≤ 5 0.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 84.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1cc(C(=O)O)ccn1
InChI 
InChI=1S/C7H7NO4S/c1-13(11,12)6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
InChIKey 
SSTWSIYWXZCTEW-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
PD2
Homolog
Q9H6W3

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_1328.

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)