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


PUBCHEM-ZINC06013646

 MMsINC code: MMs03488168
Type: Neutral
Formula: C16H16O3S
SMILES:   S(OC\C=C\c1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H16O3S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3/b8-5+

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)=55.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -4.52777  SlogP: 3.41372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688873  Sterimol/B1: 2.22287  Sterimol/B2: 3.45399  Sterimol/B3: 3.80234
  Sterimol/B4: 7.62572  Sterimol/L: 16.3308 
 
 Surface and Volume Properties
  Accessible surface: 539.155  Positive charged surface: 267.409  Negative charged surface: 271.746  Volume: 272.5
  Hydrophobic surface: 449.441  Hydrophilic surface: 89.714
 
 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.