Ligand profile

ZINC14880434

Virtual-screening candidate from ZINC.

Bound to: VK055_4971 — bacterially-derived sulfatase

Via homolog UniProt Q9I5I9 Formula C₁₇H₃₈NO₃S⁺
Tanimoto 0.65
Mol. weight 336.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14880434
UniProt (similar protein)
Q9I5I9
Tanimoto
0.654
Target protein
VK055_4971

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.56 Da
LogP (Crippen) 4.26
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₇H₃₈NO₃S⁺

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 54.4
  • −1 ≤ LogP ≤ 5 4.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.6
  • LogP ≤ 5 4.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChI 
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
InChIKey 
IZWSFJTYBVKZNK-UHFFFAOYSA-O

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)