Ligand profile

ZINC35058157

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₁₄H₁₅NO₂S
Tanimoto 0.55
Mol. weight 261.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35058157
UniProt (similar protein)
O07015
Tanimoto
0.552
Target protein
KP13_03916

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.35 Da
LogP (Crippen) 2.38
H-bond donors 1
H-bond acceptors 3
TPSA 60.16 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.14
Formula C₁₄H₁₅NO₂S

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 60.2
  • −1 ≤ LogP ≤ 5 2.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 2.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1
InChI 
InChI=1S/C14H15NO2S/c15-14-8-4-7-13(9-14)11-18(16,17)10-12-5-2-1-3-6-12/h1-9H,10-11,15H2
InChIKey 
KGUYANYOEBZISX-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)