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


ACROSORGANICS-ZINC01674079

 MMsINC code: MMs00010602
Type: Neutral
Formula: C8H10S
SMILES:   S(CC)c1ccccc1
InChI:   InChI=1/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3

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)=21.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -2.73349  SlogP: 2.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231215  Sterimol/B1: 2.37446  Sterimol/B2: 2.37603  Sterimol/B3: 3.78258
  Sterimol/B4: 4.076  Sterimol/L: 11.3086 
 
 Surface and Volume Properties
  Accessible surface: 338.068  Positive charged surface: 191.582  Negative charged surface: 146.486  Volume: 149
  Hydrophobic surface: 279.375  Hydrophilic surface: 58.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.