Ligand profile

ZINC20231719

Virtual-screening candidate from ZINC.

Bound to: KP13_03809 — Capsule assembly 55.8 kDa protein in cps region

Via homolog UniProt Q8GNN6 Formula C₁₂H₂₆O₂S
Tanimoto 0.50
Mol. weight 234.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20231719
UniProt (similar protein)
Q8GNN6
Tanimoto
0.500
Target protein
KP13_03809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.40 Da
LogP (Crippen) 3.56
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₁₂H₂₆O₂S

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 34.1
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.4
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCS(=O)(=O)CCCCCC
InChI 
InChI=1S/C12H26O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey 
HBOOMWHZBIPTMN-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
D12
Homolog
Q8GNN6

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03809.

PDB 3

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

Ligand PDB entry

ZINC 45

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

Compound Similarity (Tanimoto)