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


NCID-ZINC01716366

 MMsINC code: MMs02341987
Type: Neutral
Formula: C15H16O3S
SMILES:   S(Oc1ccccc1C(C)C)(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H16O3S/c1-12(2)14-10-6-7-11-15(14)18-19(16,17)13-8-4-3-5-9-13/h3-12H,1-2H3

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)=73.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -4.67312  SlogP: 3.5777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114785  Sterimol/B1: 2.5437  Sterimol/B2: 4.09113  Sterimol/B3: 4.37933
  Sterimol/B4: 5.94771  Sterimol/L: 13.2322 
 
 Surface and Volume Properties
  Accessible surface: 469.641  Positive charged surface: 252.429  Negative charged surface: 217.212  Volume: 259.375
  Hydrophobic surface: 376.421  Hydrophilic surface: 93.22
 
 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.