Ligand profile

ZINC12805654

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₂₂H₂₄N₂O₄S₂
Tanimoto 0.52
Mol. weight 444.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12805654
UniProt (similar protein)
O07015
Tanimoto
0.517
Target protein
KP13_03916

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.58 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 4
TPSA 92.34 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.18
Formula C₂₂H₂₄N₂O₄S₂

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 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.6
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Cc1ccccc1)NCc1cccc(CNS(=O)(=O)Cc2ccccc2)c1
InChI 
InChI=1S/C22H24N2O4S2/c25-29(26,17-19-8-3-1-4-9-19)23-15-21-12-7-13-22(14-21)16-24-30(27,28)18-20-10-5-2-6-11-20/h1-14,23-24H,15-18H2
InChIKey 
QOYKKXXKJAKFEK-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)