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


PUBCHEM-ZINC00256451

 MMsINC code: MMs02646496
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(N)cc1C)c1ccccc1
InChI:   InChI=1/C13H14N2O2S/c1-10-9-11(14)7-8-13(10)15-18(16,17)12-5-3-2-4-6-12/h2-9,15H,14H2,1H3

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)=48.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -2.92807  SlogP: 2.37802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265648  Sterimol/B1: 2.29072  Sterimol/B2: 2.53854  Sterimol/B3: 5.8541
  Sterimol/B4: 7.03186  Sterimol/L: 11.8105 
 
 Surface and Volume Properties
  Accessible surface: 460.04  Positive charged surface: 253.953  Negative charged surface: 206.087  Volume: 239.75
  Hydrophobic surface: 322.683  Hydrophilic surface: 137.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.