Ligand profile

ZINC3330429

Virtual-screening candidate from ZINC.

Bound to: VK055_3890 — dihydropteroate synthase

Via homolog UniProt A0A2S9PLG4 Formula C₁₁H₁₃N₃O₅S₂
Tanimoto 0.69
Mol. weight 331.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3330429
UniProt (similar protein)
A0A2S9PLG4
Tanimoto
0.692
Target protein
VK055_3890

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 331.38 Da
LogP (Crippen) 1.16
H-bond donors 2
H-bond acceptors 6
TPSA 118.37 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.18
Formula C₁₁H₁₃N₃O₅S₂

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 118.4
  • −1 ≤ LogP ≤ 5 1.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 331.4
  • LogP ≤ 5 1.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 118.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)no1
InChI 
InChI=1S/C11H13N3O5S2/c1-8-7-11(12-19-8)14-21(17,18)10-5-3-9(4-6-10)13-20(2,15)16/h3-7,13H,1-2H3,(H,12,14)
InChIKey 
LKBUYBAZTBKXHY-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
08D
Homolog
A0A2S9PLG4

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_3890.

PDB 49

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

Ligand PDB entry

ChEMBL 25

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)