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


ALFAAESAR-ZINC00161511

 MMsINC code: MMs00020457
Type: Neutral
Formula: C10H12O2S
SMILES:   S(CC(OCC)=O)c1ccccc1
InChI:   InChI=1/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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)=35.2715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -3.14166  SlogP: 2.3418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0130502  Sterimol/B1: 2.37518  Sterimol/B2: 2.37558  Sterimol/B3: 3.34926
  Sterimol/B4: 4.54893  Sterimol/L: 14.9334 
 
 Surface and Volume Properties
  Accessible surface: 424.053  Positive charged surface: 250.997  Negative charged surface: 173.056  Volume: 193.25
  Hydrophobic surface: 324.898  Hydrophilic surface: 99.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.