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


ACROSORGANICS-ZINC00153518

 MMsINC code: MMs00004727
Type: Neutral
Formula: C9H10O3S
SMILES:   S(=O)(=O)(CC(=O)C)c1ccccc1
InChI:   InChI=1/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

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)=22.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -1.86428  SlogP: 1.0493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101139  Sterimol/B1: 2.39296  Sterimol/B2: 3.61654  Sterimol/B3: 3.62032
  Sterimol/B4: 4.46664  Sterimol/L: 12.6477 
 
 Surface and Volume Properties
  Accessible surface: 381.637  Positive charged surface: 196.002  Negative charged surface: 185.635  Volume: 174.75
  Hydrophobic surface: 291.041  Hydrophilic surface: 90.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.