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


PUBCHEM-ZINC02047219

 MMsINC code: MMs02865300
Type: Neutral
Formula: C8H14N2O4S
SMILES:   S(O)(=O)(=O)CCN1C=CN(C=C1)CCO
InChI:   InChI=1/C8H14N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h1-4,11H,5-8H2,(H,12,13,14)

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)=36.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.276 g/mol  logS: 0.56819  SlogP: -1.1392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757731  Sterimol/B1: 2.45443  Sterimol/B2: 2.8012  Sterimol/B3: 3.4729
  Sterimol/B4: 4.8508  Sterimol/L: 14.4912 
 
 Surface and Volume Properties
  Accessible surface: 440.268  Positive charged surface: 281.689  Negative charged surface: 158.579  Volume: 202.125
  Hydrophobic surface: 253.681  Hydrophilic surface: 186.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02865301
PUBCHEM-ZINC02047219