Binder profile

ZINC399957

Virtual-screening candidate from ZINC.

Bound to: PA2355 — FMNH2-dependent monooxygenase

Via homolog UniProt Q9LBX2 C12H9NOS
Tanimoto 0.52
Mol. weight 215.28 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC399957
UniProt (similar protein)
Q9LBX2
Tanimoto
0.522
Target protein
PA2355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.28 Da
LogP (Crippen) 2.91
H-bond donors 1
H-bond acceptors 2
TPSA 29.10 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 15
Fraction sp³ C 0.00
Formula C12H9NOS

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.3
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 29.1
PAINS Alert

Matches PAINS filter: het_thio_666_A(13). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S1c2ccccc2Nc2ccccc21
InChI 
InChI=1S/C12H9NOS/c14-15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15/h1-8,13H
InChIKey 
DSAFSORWJPSMQS-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
83U
Homolog
Q9LBX2

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2355.

PDB 6

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)