Ligand profile

ZINC806129

Virtual-screening candidate from ZINC.

Bound to: VK055_3890 — dihydropteroate synthase

Via homolog UniProt A0A2S9PLG4 Formula C₁₆H₁₄N₂O₃S
Tanimoto 0.69
Mol. weight 314.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC806129
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 314.37 Da
LogP (Crippen) 3.45
H-bond donors 1
H-bond acceptors 4
TPSA 72.20 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₆H₁₄N₂O₃S

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 72.2
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.4
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)no1
InChI 
InChI=1S/C16H14N2O3S/c1-12-11-16(17-21-12)18-22(19,20)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)
InChIKey 
HWPIODWIUZCWOU-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)