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


PUBCHEM-ZINC02033760

 MMsINC code: MMs02860180
Type: Neutral
Formula: C9H12OS
SMILES:   S(CC(O)C)c1ccccc1
InChI:   InChI=1/C9H12OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

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)=32.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -2.53095  SlogP: 2.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043251  Sterimol/B1: 2.36193  Sterimol/B2: 3.32276  Sterimol/B3: 3.3576
  Sterimol/B4: 4.51143  Sterimol/L: 12.5581 
 
 Surface and Volume Properties
  Accessible surface: 373.35  Positive charged surface: 216.664  Negative charged surface: 156.686  Volume: 172
  Hydrophobic surface: 275.152  Hydrophilic surface: 98.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.