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


MAYBRIDGE-ZINC00110071

 MMsINC code: MMs02133262
Type: Neutral
Formula: C15H13NO2S2
SMILES:   s1c(C)c(cc1C)\C=C(\S(=O)(=O)c1ccccc1)/C#N
InChI:   InChI=1/C15H13NO2S2/c1-11-8-13(12(2)19-11)9-15(10-16)20(17,18)14-6-4-3-5-7-14/h3-9H,1-2H3/b15-9+

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)=63.0579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -4.52274  SlogP: 3.70332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912888  Sterimol/B1: 2.36838  Sterimol/B2: 2.85542  Sterimol/B3: 5.09988
  Sterimol/B4: 6.99667  Sterimol/L: 14.5175 
 
 Surface and Volume Properties
  Accessible surface: 516.085  Positive charged surface: 228.586  Negative charged surface: 287.499  Volume: 272.25
  Hydrophobic surface: 411.895  Hydrophilic surface: 104.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.