Ligand profile

ZINC197020550

Virtual-screening candidate from ZINC.

Bound to: VK055_0268 — yceI-like domain protein

Via homolog UniProt Q0PB90 Formula C₇H₆N₂O₆S
Tanimoto 0.58
Mol. weight 246.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC197020550
UniProt (similar protein)
Q0PB90
Tanimoto
0.583
Target protein
VK055_0268

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.20 Da
LogP (Crippen) -0.06
H-bond donors 2
H-bond acceptors 5
TPSA 140.60 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₇H₆N₂O₆S

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 140.6
  • −1 ≤ LogP ≤ 5 -0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.2
  • LogP ≤ 5 -0.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 140.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChI 
InChI=1S/C7H6N2O6S/c8-16(14,15)4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)(H2,8,14,15)
InChIKey 
BJEMGRMOUSXXNV-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
MNB
Homolog
Q0PB90

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_0268.

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)