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


NCID-ZINC05201667

 MMsINC code: MMs02447635
Type: Neutral
Formula: C3H4O3S
SMILES:   S1(OC(=O)CC1)=O
InChI:   InChI=1/C3H4O3S/c4-3-1-2-7(5)6-3/h1-2H2/t7-/m1/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)=8.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.128 g/mol  logS: -0.40204  SlogP: -0.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196524  Sterimol/B1: 2.34008  Sterimol/B2: 2.51618  Sterimol/B3: 2.82755
  Sterimol/B4: 4.04145  Sterimol/L: 7.9992 
 
 Surface and Volume Properties
  Accessible surface: 244.434  Positive charged surface: 141.985  Negative charged surface: 102.449  Volume: 87.875
  Hydrophobic surface: 101.321  Hydrophilic surface: 143.113
 
 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.