Ligand profile

ZINC29837

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₁₁H₁₇NO₂S
Tanimoto 0.50
Mol. weight 227.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC29837
UniProt (similar protein)
O07015
Tanimoto
0.500
Target protein
KP13_03916

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.33 Da
LogP (Crippen) 1.86
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.45
Formula C₁₁H₁₇NO₂S

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 37.4
  • −1 ≤ LogP ≤ 5 1.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 1.86
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)S(=O)(=O)Cc1ccccc1
InChI 
InChI=1S/C11H17NO2S/c1-3-12(4-2)15(13,14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKey 
HEKPUNIGEOWMII-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
PMS
Homolog
O07015

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_03916.

PDB 5

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)