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


PUBCHEM-ZINC06020728

 MMsINC code: MMs03495872
Type: Neutral
Formula: C3H9NO4S
SMILES:   S(OC(CN)C)(O)(=O)=O
InChI:   InChI=1/C3H9NO4S/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)/t3-/m0/s1

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)=-5.99008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.174 g/mol  logS: 0.11578  SlogP: -1.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172586  Sterimol/B1: 2.00883  Sterimol/B2: 2.42319  Sterimol/B3: 3.46119
  Sterimol/B4: 5.70672  Sterimol/L: 8.60785 
 
 Surface and Volume Properties
  Accessible surface: 304.364  Positive charged surface: 185.043  Negative charged surface: 119.321  Volume: 118.75
  Hydrophobic surface: 98.5072  Hydrophilic surface: 205.8568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.