logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00572688

 MMsINC code: MMs02707229
Type: Neutral
Formula: C10H13NO6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C10H13NO6S/c1-16-7-3-4-9(8(5-7)17-2)18(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=40.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.281 g/mol  logS: -1.31946  SlogP: 0.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101472  Sterimol/B1: 2.35109  Sterimol/B2: 4.33086  Sterimol/B3: 4.98803
  Sterimol/B4: 5.19511  Sterimol/L: 14.021 
 
 Surface and Volume Properties
  Accessible surface: 462.732  Positive charged surface: 293.936  Negative charged surface: 168.797  Volume: 224.5
  Hydrophobic surface: 264.744  Hydrophilic surface: 197.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02707230
PUBCHEM-ZINC00572688