Ligand profile

ZINC58645194

Virtual-screening candidate from ZINC.

Bound to: VK055_2067 — UDP-2,3-diacylglucosamine hydrolase

Via homolog UniProt A6T5R0 Formula C₁₈H₁₉F₃N₂O₄S₂
Tanimoto 0.60
Mol. weight 448.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC58645194
UniProt (similar protein)
A6T5R0
Tanimoto
0.603
Target protein
VK055_2067

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.49 Da
LogP (Crippen) 2.62
H-bond donors 0
H-bond acceptors 5
TPSA 74.76 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₁₈H₁₉F₃N₂O₄S₂

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 74.8
  • −1 ≤ LogP ≤ 5 2.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 448.5
  • LogP ≤ 5 2.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChI 
InChI=1S/C18H19F3N2O4S2/c1-28(24,25)16-6-3-7-17(13-16)29(26,27)23-10-8-22(9-11-23)15-5-2-4-14(12-15)18(19,20)21/h2-7,12-13H,8-11H2,1H3
InChIKey 
LFKHQJJYZIEUMA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
OKV
Homolog
A6T5R0

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2067.

PDB 2

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)