Ligand profile

ZINC100315353

Virtual-screening candidate from ZINC.

Bound to: VK055_1877 — antimicrobial peptide resistance and lipid A acylation PagP family protein

Via homolog UniProt P37001 Formula C₁₄H₃₀O₆S₂
Tanimoto 0.56
Mol. weight 358.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100315353
UniProt (similar protein)
P37001
Tanimoto
0.556
Target protein
VK055_1877

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.52 Da
LogP (Crippen) 2.84
H-bond donors 0
H-bond acceptors 6
TPSA 86.74 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₄H₃₀O₆S₂

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 86.7
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.5
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 86.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCS(=O)(=O)OCCCCOS(=O)(=O)CCCCC
InChI 
InChI=1S/C14H30O6S2/c1-3-5-9-13-21(15,16)19-11-7-8-12-20-22(17,18)14-10-6-4-2/h3-14H2,1-2H3
InChIKey 
FFHSFMQKJSCHEP-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
SDS
Homolog
P37001

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_1877.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 48

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)