Ligand profile

ZINC338910871

Virtual-screening candidate from ZINC.

Bound to: VK055_0461 — carbonate dehydratase carbonic anhydrase

Via homolog UniProt Q5TU56 Formula C₉H₁₂N₂O₄S₂
Tanimoto 0.91
Mol. weight 276.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC338910871
UniProt (similar protein)
Q5TU56
Tanimoto
0.906
Target protein
VK055_0461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.34 Da
LogP (Crippen) -0.13
H-bond donors 1
H-bond acceptors 4
TPSA 97.54 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.33
Formula C₉H₁₂N₂O₄S₂

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 97.5
  • −1 ≤ LogP ≤ 5 -0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.3
  • LogP ≤ 5 -0.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 97.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChI 
InChI=1S/C9H12N2O4S2/c10-17(14,15)9-4-2-8(3-5-9)11-6-1-7-16(11,12)13/h2-5H,1,6-7H2,(H2,10,14,15)
InChIKey 
RHSCWXOFXWTQSM-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
OSP
Homolog
Q5TU56

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_0461.

PDB 1

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

Ligand PDB entry

ChEMBL 55

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)