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


NCID-ZINC01563578

 MMsINC code: MMs02225349
Type: Neutral
Formula: C11H12O2S
SMILES:   S1CC2C(OCOC2)c2c1cccc2
InChI:   InChI=1/C11H12O2S/c1-2-4-10-9(3-1)11-8(6-14-10)5-12-7-13-11/h1-4,8,11H,5-7H2/t8-,11-/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)=26.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -2.74463  SlogP: 2.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997873  Sterimol/B1: 2.60678  Sterimol/B2: 2.91491  Sterimol/B3: 3.46837
  Sterimol/B4: 5.8387  Sterimol/L: 11.2304 
 
 Surface and Volume Properties
  Accessible surface: 381.659  Positive charged surface: 248.66  Negative charged surface: 132.999  Volume: 192.75
  Hydrophobic surface: 303.023  Hydrophilic surface: 78.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.