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


ACROSORGANICS-ZINC01666649

 MMsINC code: MMs00010420
Type: Neutral
Formula: C7H8O3S
SMILES:   S(OC)(=O)(=O)c1ccccc1
InChI:   InChI=1/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/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)=29.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.78013  SlogP: 1.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130861  Sterimol/B1: 2.39865  Sterimol/B2: 3.37103  Sterimol/B3: 4.30802
  Sterimol/B4: 4.71004  Sterimol/L: 9.94236 
 
 Surface and Volume Properties
  Accessible surface: 331.119  Positive charged surface: 176.297  Negative charged surface: 154.822  Volume: 147.875
  Hydrophobic surface: 252.449  Hydrophilic surface: 78.67
 
 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.