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


PUBCHEM-ZINC03611728

 MMsINC code: MMs03022038
Type: Neutral
Formula: C14H11NO3S
SMILES:   S(=O)(=O)(C)c1ccc(Oc2ccc(cc2)C#N)cc1
InChI:   InChI=1/C14H11NO3S/c1-19(16,17)14-8-6-13(7-9-14)18-12-4-2-11(10-15)3-5-12/h2-9H,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)=67.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -3.65921  SlogP: 2.75408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896391  Sterimol/B1: 2.65224  Sterimol/B2: 3.21484  Sterimol/B3: 4.33059
  Sterimol/B4: 5.77382  Sterimol/L: 15.6557 
 
 Surface and Volume Properties
  Accessible surface: 489.626  Positive charged surface: 235.905  Negative charged surface: 253.721  Volume: 243.875
  Hydrophobic surface: 344.799  Hydrophilic surface: 144.827
 
 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.