Ligand profile

ZINC399776

Virtual-screening candidate from ZINC.

Bound to: KP13_03916 — protein rutD

Via homolog UniProt O07015 Formula C₁₆H₁₆O₄S₂
Tanimoto 0.56
Mol. weight 336.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC399776
UniProt (similar protein)
O07015
Tanimoto
0.560
Target protein
KP13_03916

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.43 Da
LogP (Crippen) 2.69
H-bond donors 0
H-bond acceptors 4
TPSA 68.28 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₆O₄S₂

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 68.3
  • −1 ≤ LogP ≤ 5 2.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 2.69
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(/C=C/S(=O)(=O)Cc1ccccc1)Cc1ccccc1
InChI 
InChI=1S/C16H16O4S2/c17-21(18,13-15-7-3-1-4-8-15)11-12-22(19,20)14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKey 
OLWLSMUJHFUHSA-VAWYXSNFSA-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)