Ligand profile

ZINC2325870382

Virtual-screening candidate from ZINC.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₁₈H₁₄FNO₃S
Tanimoto 0.59
Mol. weight 343.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2325870382
UniProt (similar protein)
P51658
Tanimoto
0.593
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.38 Da
LogP (Crippen) 4.00
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₁₈H₁₄FNO₃S

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 66.4
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.4
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Nc1cccc(-c2cccc(O)c2F)c1)c1ccccc1
InChI 
InChI=1S/C18H14FNO3S/c19-18-16(10-5-11-17(18)21)13-6-4-7-14(12-13)20-24(22,23)15-8-2-1-3-9-15/h1-12,20-21H
InChIKey 
VMLKKKLVFHMLPF-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
CHEMBL4461477
Homolog
P51658

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03720.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 40

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)