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


NCID-ZINC01726706

 MMsINC code: MMs02350389
Type: Neutral
Formula: C15H16O3S
SMILES:   S(OCCc1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H16O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

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)=54.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -4.08342  SlogP: 2.94299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759951  Sterimol/B1: 2.59058  Sterimol/B2: 3.42599  Sterimol/B3: 3.70486
  Sterimol/B4: 7.61146  Sterimol/L: 14.6028 
 
 Surface and Volume Properties
  Accessible surface: 516.782  Positive charged surface: 264.845  Negative charged surface: 251.937  Volume: 261.625
  Hydrophobic surface: 444.122  Hydrophilic surface: 72.66
 
 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.