Ligand profile

ZINC1926248

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₂₀H₂₀N₂O₄S₂
Tanimoto 0.50
Mol. weight 416.52 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1926248
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 416.52 Da
LogP (Crippen) 3.57
H-bond donors 2
H-bond acceptors 4
TPSA 92.34 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.10
Formula C₂₀H₂₀N₂O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 92.3
  • −1 ≤ LogP ≤ 5 3.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 416.5
  • LogP ≤ 5 3.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 92.3
PAINS Alert

Matches PAINS filter: sulfonamide_D(2). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Cc1ccccc1)Nc1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChI 
InChI=1S/C20H20N2O4S2/c23-27(24,15-17-7-3-1-4-8-17)21-19-11-13-20(14-12-19)22-28(25,26)16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2
InChIKey 
RASZMSOOFZXNHP-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)