Ligand profile

ZINC1148669

Virtual-screening candidate from ZINC.

Bound to: VK055_5051 — exonuclease I, 3' -- 5' specific deoxyribophosphodiesterase

Via homolog UniProt P04995 Formula C₁₇H₁₆ClF₃N₂O₄S
Tanimoto 0.51
Mol. weight 436.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1148669
UniProt (similar protein)
P04995
Tanimoto
0.508
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.84 Da
LogP (Crippen) 3.63
H-bond donors 1
H-bond acceptors 4
TPSA 75.71 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.24
Formula C₁₇H₁₆ClF₃N₂O₄S

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 75.7
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 436.8
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 75.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChI 
InChI=1S/C17H16ClF3N2O4S/c1-23(28(25,26)13-6-4-12(27-2)5-7-13)10-16(24)22-15-9-11(17(19,20)21)3-8-14(15)18/h3-9H,10H2,1-2H3,(H,22,24)
InChIKey 
PEMGZGSMGKGYDH-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
CF1
Homolog
P04995

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5051.

PDB 2

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)