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


PUBCHEM-ZINC02141004

 MMsINC code: MMs02875990
Type: Neutral
Formula: C5H7NO2S
SMILES:   S=C1OCC(=O)N1CC
InChI:   InChI=1/C5H7NO2S/c1-2-6-4(7)3-8-5(6)9/h2-3H2,1H3

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)=-0.323743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -1.85058  SlogP: 0.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159779  Sterimol/B1: 2.15069  Sterimol/B2: 3.40655  Sterimol/B3: 3.4929
  Sterimol/B4: 5.4323  Sterimol/L: 9.22273 
 
 Surface and Volume Properties
  Accessible surface: 306.766  Positive charged surface: 171.827  Negative charged surface: 134.938  Volume: 125.625
  Hydrophobic surface: 149.928  Hydrophilic surface: 156.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.