Ligand profile

ZINC5830003

Virtual-screening candidate from ZINC.

Bound to: VK055_4263 — sucrose-6-phosphate hydrolase

Via homolog UniProt Q93X60 Formula C₆H₁₃NO₇S
Tanimoto 0.52
Mol. weight 243.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5830003
UniProt (similar protein)
Q93X60
Tanimoto
0.520
Target protein
VK055_4263

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.24 Da
LogP (Crippen) -3.75
H-bond donors 6
H-bond acceptors 7
TPSA 147.32 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₆H₁₃NO₇S

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 147.3
  • −1 ≤ LogP ≤ 5 -3.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 243.2
  • LogP ≤ 5 -3.75
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 147.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C6H13NO7S/c8-1-2-3(9)4(10)5(11)6(7-2)15(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4+,5-,6+/m1/s1
InChIKey 
PLICPKOWHZITQE-DVKNGEFBSA-N

Provenance

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

Method
LigQ nearest_k
Query
DQQ
Homolog
Q93X60

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_4263.

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)