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


PUBCHEM-ZINC06520167

 MMsINC code: MMs03778682
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(C=1N(C)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C12H12N2O2S/c1-8-10(15)13-12(16)14(2)11(8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,16)

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)=18.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.49451  SlogP: 2.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197195  Sterimol/B1: 1.969  Sterimol/B2: 3.63159  Sterimol/B3: 4.15602
  Sterimol/B4: 7.16933  Sterimol/L: 12.0786 
 
 Surface and Volume Properties
  Accessible surface: 421.594  Positive charged surface: 240.684  Negative charged surface: 180.91  Volume: 223.125
  Hydrophobic surface: 281.919  Hydrophilic surface: 139.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.