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


NCID-ZINC01654691

 MMsINC code: MMs02293378
Type: Tautomer
Formula: C12H13NO2S2
SMILES:   S1C(C)C(C)=C(S(=O)(=O)c2ccccc2)C1=N
InChI:   InChI=1/C12H13NO2S2/c1-8-9(2)16-12(13)11(8)17(14,15)10-6-4-3-5-7-10/h3-7,9,13H,1-2H3/b13-12-/t9-/m0/s1

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)=58.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -4.16989  SlogP: 2.84687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127058  Sterimol/B1: 2.35867  Sterimol/B2: 3.7914  Sterimol/B3: 3.85804
  Sterimol/B4: 7.02891  Sterimol/L: 12.691 
 
 Surface and Volume Properties
  Accessible surface: 443.514  Positive charged surface: 224.311  Negative charged surface: 219.202  Volume: 233.75
  Hydrophobic surface: 276.91  Hydrophilic surface: 166.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02293377
NCID-ZINC01654691