Ligand profile

ZINC104242223

Virtual-screening candidate from ZINC.

Bound to: VK055_4971 — bacterially-derived sulfatase

Via homolog UniProt Q9I5I9 Formula C₁₆H₃₄O₄S
Tanimoto 0.62
Mol. weight 322.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104242223
UniProt (similar protein)
Q9I5I9
Tanimoto
0.615
Target protein
VK055_4971

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.51 Da
LogP (Crippen) 4.59
H-bond donors 1
H-bond acceptors 3
TPSA 63.60 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₁₆H₃₄O₄S

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 63.6
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.5
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 63.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCOCCS(=O)(=O)O
InChI 
InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKey 
MHGXMWYFJWQXGP-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
1DB
Homolog
Q9I5I9

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_4971.

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)