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


PUBCHEM-ZINC06502175

 MMsINC code: MMs03771438
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S(=O)(=O)(\N=C(/NC#N)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O2S/c1-12-7-9-14(10-8-12)21(19,20)18-15(17-11-16)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18)

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)=51.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -4.57998  SlogP: 2.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618863  Sterimol/B1: 3.56952  Sterimol/B2: 3.70716  Sterimol/B3: 3.86832
  Sterimol/B4: 5.95431  Sterimol/L: 15.8827 
 
 Surface and Volume Properties
  Accessible surface: 534.831  Positive charged surface: 263.205  Negative charged surface: 271.626  Volume: 272.25
  Hydrophobic surface: 393.886  Hydrophilic surface: 140.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.