Ligand profile

ZINC26468763

Virtual-screening candidate from ZINC.

Bound to: KP13_02302 — Propanediol utilization protein pduU

Via homolog UniProt P63746 Formula C₆H₁₃NO₅S₂
Tanimoto 0.56
Mol. weight 243.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26468763
UniProt (similar protein)
P63746
Tanimoto
0.559
Target protein
KP13_02302

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.31 Da
LogP (Crippen) -1.35
H-bond donors 2
H-bond acceptors 5
TPSA 100.54 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₆H₁₃NO₅S₂

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 100.5
  • −1 ≤ LogP ≤ 5 -1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.3
  • LogP ≤ 5 -1.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCN[C@@H]1CCS(=O)(=O)C1
InChI 
InChI=1S/C6H13NO5S2/c8-13(9)3-1-6(5-13)7-2-4-14(10,11)12/h6-7H,1-5H2,(H,10,11,12)/t6-/m1/s1
InChIKey 
ZPVOXCOPZXMYEK-ZCFIWIBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
NHE
Homolog
P63746

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_02302.

PDB 1

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

Ligand PDB entry

ZINC 14

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

Compound Similarity (Tanimoto)