Ligand profile

ZINC1566674

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₂₁H₂₀O₄S₂
Tanimoto 0.50
Mol. weight 400.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1566674
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 400.52 Da
LogP (Crippen) 3.92
H-bond donors 0
H-bond acceptors 4
TPSA 68.28 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.14
Formula C₂₁H₂₀O₄S₂

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 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.5
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Cc1ccccc1)C(c1ccccc1)S(=O)(=O)Cc1ccccc1
InChI 
InChI=1S/C21H20O4S2/c22-26(23,16-18-10-4-1-5-11-18)21(20-14-8-3-9-15-20)27(24,25)17-19-12-6-2-7-13-19/h1-15,21H,16-17H2
InChIKey 
PMCAJTINMMQTAG-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)