Ligand profile

ZINC14093286

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₁₆H₂₀N₂O₄S₂
Tanimoto 0.54
Mol. weight 368.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14093286
UniProt (similar protein)
O07015
Tanimoto
0.538
Target protein
KP13_03916

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.48 Da
LogP (Crippen) 1.23
H-bond donors 2
H-bond acceptors 4
TPSA 92.34 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.25
Formula C₁₆H₂₀N₂O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 92.3
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.5
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Cc1ccccc1)NCCNS(=O)(=O)Cc1ccccc1
InChI 
InChI=1S/C16H20N2O4S2/c19-23(20,13-15-7-3-1-4-8-15)17-11-12-18-24(21,22)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKey 
KAVSBIOVBDWIRW-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
PMS
Homolog
O07015

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_03916.

PDB 5

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)