Ligand profile

ZINC6620298

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00365 — opacity family porin

Via homolog UniProt Q9RP17 Formula C₁₇H₃₆O₄S
Tanimoto 0.60
Mol. weight 336.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6620298
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 336.54 Da
LogP (Crippen) 3.47
H-bond donors 2
H-bond acceptors 5
TPSA 47.92 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₇H₃₆O₄S

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 47.9
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.5
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 47.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCCCCCCCCCCS
InChI 
InChI=1S/C17H36O4S/c18-10-12-20-14-16-21-15-13-19-11-8-6-4-2-1-3-5-7-9-17-22/h18,22H,1-17H2
InChIKey 
FASSFROSROBIBE-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)