Ligand profile

4NM

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03215 — Stringent starvation protein A

Via homolog PDB 5agy UniProt I1MJ34 Formula C₇H₈NO₂S⁺
Mol. weight 170.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4NM
PDB
5agy
UniProt (similar protein)
I1MJ34
Target protein
KP13_03215

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 170.21 Da
LogP (Crippen) 1.92
H-bond donors 2
H-bond acceptors 2
TPSA 40.31 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.14
Formula C₇H₈NO₂S⁺

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 40.3
  • −1 ≤ LogP ≤ 5 1.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 170.2
  • LogP ≤ 5 1.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1CS)[N+](=O)O
InChI 
InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4H,5H2,(H-,9,10,11)/p+1
InChIKey 
OTHKGVFNUSHUQO-UHFFFAOYSA-O

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02798' 'PF13410

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_03215.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)