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


NCID-ZINC01762451

 MMsINC code: MMs02368084
Type: Neutral
Formula: C19H16N2O2S
SMILES:   S(=O)(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16N2O2S/c22-24(23,18-14-8-3-9-15-18)21-20-19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,21H

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)=124.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -5.57934  SlogP: 3.4175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109653  Sterimol/B1: 2.46807  Sterimol/B2: 3.33598  Sterimol/B3: 4.97326
  Sterimol/B4: 9.7248  Sterimol/L: 13.2142 
 
 Surface and Volume Properties
  Accessible surface: 571.509  Positive charged surface: 276.3  Negative charged surface: 295.21  Volume: 314.625
  Hydrophobic surface: 493.428  Hydrophilic surface: 78.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.