Ligand profile

ZINC1163467

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₂₄H₂₀O₄S₂
Tanimoto 0.54
Mol. weight 436.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1163467
UniProt (similar protein)
O07015
Tanimoto
0.536
Target protein
KP13_03916

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.55 Da
LogP (Crippen) 4.79
H-bond donors 0
H-bond acceptors 4
TPSA 68.28 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.08
Formula C₂₄H₂₀O₄S₂

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 68.3
  • −1 ≤ LogP ≤ 5 4.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 436.6
  • LogP ≤ 5 4.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Cc1ccccc1)c1cccc2c(S(=O)(=O)Cc3ccccc3)cccc12
InChI 
InChI=1S/C24H20O4S2/c25-29(26,17-19-9-3-1-4-10-19)23-15-7-14-22-21(23)13-8-16-24(22)30(27,28)18-20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKey 
JKEYDFAMYWVRKL-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)