Ligand profile

ZINC100107879

Virtual-screening candidate from ZINC.

Bound to: KP13_04902 — TonB-dependent siderophore receptor

Via homolog UniProt P17315 Formula C₁₄H₃₀O₂S
Tanimoto 1.00
Mol. weight 262.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100107879
UniProt (similar protein)
P17315
Tanimoto
1.000
Target protein
KP13_04902

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.46 Da
LogP (Crippen) 3.65
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₁₄H₃₀O₂S

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 37.3
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.5
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC[S@](=O)CCO
InChI 
InChI=1S/C14H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17(16)14-12-15/h15H,2-14H2,1H3/t17-/m0/s1
InChIKey 
MFWFLYVQFMEYJO-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
OES
Homolog
P17315

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_04902.

PDB 9

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)