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


NCID-ZINC01760963

 MMsINC code: MMs02367241
Type: Neutral
Formula: C9H8O2S
SMILES:   S(C(=O)C(=O)C)c1ccccc1
InChI:   InChI=1/C9H8O2S/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-6H,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)=48.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -3.1323  SlogP: 1.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799741  Sterimol/B1: 2.27348  Sterimol/B2: 3.6489  Sterimol/B3: 3.80063
  Sterimol/B4: 4.46168  Sterimol/L: 12.2712 
 
 Surface and Volume Properties
  Accessible surface: 371.817  Positive charged surface: 184.636  Negative charged surface: 187.18  Volume: 166.25
  Hydrophobic surface: 270.026  Hydrophilic surface: 101.791
 
 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.