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


IFLAB-ZINC00101246

 MMsINC code: MMs01973710
Type: Neutral
Formula: C15H16O4S
SMILES:   S(=O)(=O)(C(CC(=O)C)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C15H16O4S/c1-11-5-7-13(8-6-11)20(17,18)15(10-12(2)16)14-4-3-9-19-14/h3-9,15H,10H2,1-2H3/t15-/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)=50.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.355 g/mol  logS: -3.73959  SlogP: 3.17762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.096991  Sterimol/B1: 3.32869  Sterimol/B2: 3.54404  Sterimol/B3: 4.26388
  Sterimol/B4: 6.54772  Sterimol/L: 14.34 
 
 Surface and Volume Properties
  Accessible surface: 501.933  Positive charged surface: 277.413  Negative charged surface: 224.52  Volume: 266.75
  Hydrophobic surface: 428.75  Hydrophilic surface: 73.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.