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


PUBCHEM-ZINC06485353

 MMsINC code: MMs03761491
Type: Neutral
Formula: C5H13NO2S
SMILES:   S(CCC(N)C(O)O)C
InChI:   InChI=1/C5H13NO2S/c1-9-3-2-4(6)5(7)8/h4-5,7-8H,2-3,6H2,1H3/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)=15.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.23 g/mol  logS: 0.0488  SlogP: -0.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916466  Sterimol/B1: 3.02521  Sterimol/B2: 3.0539  Sterimol/B3: 3.07808
  Sterimol/B4: 3.57691  Sterimol/L: 12.237 
 
 Surface and Volume Properties
  Accessible surface: 345.752  Positive charged surface: 227.491  Negative charged surface: 118.261  Volume: 145.75
  Hydrophobic surface: 170.958  Hydrophilic surface: 174.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03761492
PUBCHEM-ZINC06485353