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


PUBCHEM-ZINC04794455

 MMsINC code: MMs03172056
Type: Neutral
Formula: C4H7NOS
SMILES:   S=C(CC(=O)N)C
InChI:   InChI=1/C4H7NOS/c1-3(7)2-4(5)6/h2H2,1H3,(H2,5,6)

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)=8.64062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: -1.34301  SlogP: 0.2516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159457  Sterimol/B1: 2.48175  Sterimol/B2: 2.59582  Sterimol/B3: 4.18993
  Sterimol/B4: 4.20219  Sterimol/L: 8.94179 
 
 Surface and Volume Properties
  Accessible surface: 282.258  Positive charged surface: 151.605  Negative charged surface: 130.653  Volume: 108.875
  Hydrophobic surface: 110.628  Hydrophilic surface: 171.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.