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


PUBCHEM-ZINC06360463

 MMsINC code: MMs03686165
Type: Neutral
Formula: C4H9NO2S
SMILES:   S(CCN)CC(O)=O
InChI:   InChI=1/C4H9NO2S/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)

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)=16.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.187 g/mol  logS: -0.26962  SlogP: -0.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384135  Sterimol/B1: 2.4408  Sterimol/B2: 2.51063  Sterimol/B3: 2.70732
  Sterimol/B4: 3.18739  Sterimol/L: 12.0276 
 
 Surface and Volume Properties
  Accessible surface: 323.379  Positive charged surface: 227.049  Negative charged surface: 96.3304  Volume: 122.375
  Hydrophobic surface: 122.81  Hydrophilic surface: 200.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.