Ligand profile

ZINC96662575

Virtual-screening candidate from ZINC.

Bound to: KP13_02183 — hypothetical protein

Via homolog UniProt A0A0H2UPR5 Formula C₈H₁₈O₂S₃
Tanimoto 0.50
Mol. weight 242.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96662575
UniProt (similar protein)
A0A0H2UPR5
Tanimoto
0.500
Target protein
KP13_02183

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.43 Da
LogP (Crippen) 1.17
H-bond donors 2
H-bond acceptors 5
TPSA 40.46 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₈H₁₈O₂S₃

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 40.5
  • −1 ≤ LogP ≤ 5 1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.4
  • LogP ≤ 5 1.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCSCCSCCSCCO
InChI 
InChI=1S/C8H18O2S3/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
InChIKey 
VZYIKHZFVOUXKE-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
HED
Homolog
A0A0H2UPR5

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_02183.

PDB 4

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

Ligand PDB entry

ZINC 3

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

Compound Similarity (Tanimoto)