Ligand profile

ZINC2170599

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt P46828 Formula C₈H₁₁NO₃S
Tanimoto 1.00
Mol. weight 201.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2170599
UniProt (similar protein)
P46828
Tanimoto
1.000
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.25 Da
LogP (Crippen) 0.99
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.25
Formula C₈H₁₁NO₃S

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 0.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.2
  • LogP ≤ 5 0.99
  • 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)(O)CCNc1ccccc1
InChI 
InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)
InChIKey 
IAVHKMVGTPXJIC-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
171
Homolog
P46828

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_00003.

PDB 6

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)