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


PUBCHEM-ZINC06088297

 MMsINC code: MMs03534252
Type: Neutral
Formula: C9H8N2O2S
SMILES:   S(=O)(=O)(C(C=N)C#N)c1ccccc1
InChI:   InChI=1/C9H8N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6,9-10H/b10-6+/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)=21.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -2.13625  SlogP: 1.00205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100198  Sterimol/B1: 3.18851  Sterimol/B2: 3.71548  Sterimol/B3: 4.07705
  Sterimol/B4: 4.23246  Sterimol/L: 12.3229 
 
 Surface and Volume Properties
  Accessible surface: 382.227  Positive charged surface: 180.354  Negative charged surface: 201.874  Volume: 182.5
  Hydrophobic surface: 200.022  Hydrophilic surface: 182.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs03534253
PUBCHEM-ZINC06088297