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


AURORAFEINCHEMIE-ZINC04072332

 MMsINC code: MMs00465886
Type: Neutral
Formula: C14H14O2S
SMILES:   S(=O)(Cc1ccccc1)c1ccccc1OC
InChI:   InChI=1/C14H14O2S/c1-16-13-9-5-6-10-14(13)17(15)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3/t17-/m1/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)=73.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.33 g/mol  logS: -3.49333  SlogP: 3.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291995  Sterimol/B1: 2.43221  Sterimol/B2: 2.6505  Sterimol/B3: 3.36914
  Sterimol/B4: 7.38464  Sterimol/L: 14.3969 
 
 Surface and Volume Properties
  Accessible surface: 472.578  Positive charged surface: 298.247  Negative charged surface: 174.331  Volume: 240
  Hydrophobic surface: 436.67  Hydrophilic surface: 35.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.