Ligand profile

ZINC4831627

Virtual-screening candidate from ZINC.

Bound to: KP13_32240 — putative HTH transcriptional regulator

Via homolog UniProt Q8NP91 Formula C₁₆H₂₂N₂O₄S₂²⁺
Tanimoto 0.59
Mol. weight 370.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4831627
UniProt (similar protein)
Q8NP91
Tanimoto
0.593
Target protein
KP13_32240

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.50 Da
LogP (Crippen) -0.21
H-bond donors 0
H-bond acceptors 4
TPSA 76.04 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.38
Formula C₁₆H₂₂N₂O₄S₂²⁺

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 76.0
  • −1 ≤ LogP ≤ 5 -0.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 370.5
  • LogP ≤ 5 -0.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(CC[n+]1ccccc1)CCS(=O)(=O)CC[n+]1ccccc1
InChI 
InChI=1S/C16H22N2O4S2/c19-23(20,13-11-17-7-3-1-4-8-17)15-16-24(21,22)14-12-18-9-5-2-6-10-18/h1-10H,11-16H2/q+2
InChIKey 
YZYNJBSDMHQCJC-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
1PS
Homolog
Q8NP91

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_32240.

PDB 9

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)