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


PUBCHEM-ZINC05230117

 MMsINC code: MMs03226062
Type: Neutral
Formula: C6H13NO2S
SMILES:   SC(C(N)C(OC)=O)(C)C
InChI:   InChI=1/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/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)=54.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -1.33295  SlogP: 0.1951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16965  Sterimol/B1: 2.94203  Sterimol/B2: 3.45831  Sterimol/B3: 4.36718
  Sterimol/B4: 4.41098  Sterimol/L: 10.0107 
 
 Surface and Volume Properties
  Accessible surface: 341.79  Positive charged surface: 229.888  Negative charged surface: 111.902  Volume: 155.875
  Hydrophobic surface: 194.9  Hydrophilic surface: 146.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.