Ligand profile

ZINC1600679

Virtual-screening candidate from ZINC.

Bound to: VK055_2882 — aidB

Via homolog UniProt Q3L887 Formula C₁₂H₂₄O₄S
Tanimoto 0.67
Mol. weight 264.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1600679
UniProt (similar protein)
Q3L887
Tanimoto
0.667
Target protein
VK055_2882

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.39 Da
LogP (Crippen) 2.63
H-bond donors 1
H-bond acceptors 3
TPSA 71.44 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.92
Formula C₁₂H₂₄O₄S

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 71.4
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.4
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 71.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCS(=O)(=O)CCCCCC(=O)O
InChI 
InChI=1S/C12H24O4S/c1-2-3-4-7-10-17(15,16)11-8-5-6-9-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey 
LQNRBMGGOACOMS-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
6NA
Homolog
Q3L887

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_2882.

PDB 15

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)