Ligand profile

ZINC44583812

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00365 — opacity family porin

Via homolog UniProt Q9RP17 Formula C₁₉H₄₀O₅S
Tanimoto 0.60
Mol. weight 380.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44583812
UniProt (similar protein)
Q9RP17
Tanimoto
0.600
Target protein
HT085_RS00365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.59 Da
LogP (Crippen) 3.49
H-bond donors 2
H-bond acceptors 6
TPSA 57.15 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 1.00
Formula C₁₉H₄₀O₅S

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 57.2
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.6
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 57.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCCCCCCCCCCS
InChI 
InChI=1S/C19H40O5S/c20-10-12-22-14-16-24-18-17-23-15-13-21-11-8-6-4-2-1-3-5-7-9-19-25/h20,25H,1-19H2
InChIKey 
IOBMVUDHPRVCSO-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
CXE
Homolog
Q9RP17

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00365.

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)