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


IFLAB-ZINC00090943

 MMsINC code: MMs01973582
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(=O)(=O)(NC(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12N2O3S/c16-13(14-11-7-3-1-4-8-11)15-19(17,18)12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

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)=1.77076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -3.47514  SlogP: 2.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13405  Sterimol/B1: 3.38176  Sterimol/B2: 3.79876  Sterimol/B3: 4.20387
  Sterimol/B4: 5.78897  Sterimol/L: 13.5653 
 
 Surface and Volume Properties
  Accessible surface: 478.156  Positive charged surface: 246.298  Negative charged surface: 231.858  Volume: 241.5
  Hydrophobic surface: 360.576  Hydrophilic surface: 117.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.