Ligand profile

ZINC143522087

Virtual-screening candidate from ZINC.

Bound to: KP13_04471 — putative hydrolase

Via homolog UniProt P0A3G3 Formula C₁₆H₂₂N₂O₄S
Tanimoto 0.72
Mol. weight 338.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC143522087
UniProt (similar protein)
P0A3G3
Tanimoto
0.720
Target protein
KP13_04471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.43 Da
LogP (Crippen) 1.19
H-bond donors 2
H-bond acceptors 5
TPSA 78.87 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.38
Formula C₁₆H₂₂N₂O₄S

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 78.9
  • −1 ≤ LogP ≤ 5 1.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.4
  • LogP ≤ 5 1.19
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1cccc2c(S(=O)(=O)NCCOCCO)cccc12
InChI 
InChI=1S/C16H22N2O4S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)23(20,21)17-9-11-22-12-10-19/h3-8,17,19H,9-12H2,1-2H3
InChIKey 
FLARTQRXSPPVGN-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
8LL
Homolog
P0A3G3

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_04471.

PDB 20

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)