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


PUBCHEM-ZINC00050498

 MMsINC code: MMs02630347
Type: Neutral
Formula: C10H12O2S
SMILES:   S(=O)(=O)(CC(C)=C)c1ccccc1
InChI:   InChI=1/C10H12O2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

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)=44.9673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.03875  SlogP: 2.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616744  Sterimol/B1: 2.55417  Sterimol/B2: 2.78421  Sterimol/B3: 3.54666
  Sterimol/B4: 4.81759  Sterimol/L: 12.4731 
 
 Surface and Volume Properties
  Accessible surface: 393.384  Positive charged surface: 207.647  Negative charged surface: 185.737  Volume: 188.25
  Hydrophobic surface: 309.341  Hydrophilic surface: 84.043
 
 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.