Ligand profile

ZINC2333603

Virtual-screening candidate from ZINC.

Bound to: KP13_04471 — putative hydrolase

Via homolog UniProt P0A3G3 Formula C₁₆H₂₂N₂O₂S
Tanimoto 0.72
Mol. weight 306.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2333603
UniProt (similar protein)
P0A3G3
Tanimoto
0.723
Target protein
KP13_04471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.43 Da
LogP (Crippen) 2.98
H-bond donors 1
H-bond acceptors 3
TPSA 49.41 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₆H₂₂N₂O₂S

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 49.4
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.4
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 49.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChI 
InChI=1S/C16H22N2O2S/c1-4-5-12-17-21(19,20)16-11-7-8-13-14(16)9-6-10-15(13)18(2)3/h6-11,17H,4-5,12H2,1-3H3
InChIKey 
TUNIMBRGCIFXMZ-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)