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PUBCHEM-ZINC05948374

 MMsINC code: MMs03456686
Type: Neutral
Formula: C7H6N2O2S
SMILES:   S1(=O)(=O)NN=Cc2c1cccc2
InChI:   InChI=1/C7H6N2O2S/c10-12(11)7-4-2-1-3-6(7)5-8-9-12/h1-5,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.203 g/mol  logS: -1.86714  SlogP: 0.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562317  Sterimol/B1: 2.3863  Sterimol/B2: 3.52888  Sterimol/B3: 3.89491
  Sterimol/B4: 4.39543  Sterimol/L: 9.76071 
 
 Surface and Volume Properties
  Accessible surface: 328.453  Positive charged surface: 155.221  Negative charged surface: 173.232  Volume: 146.875
  Hydrophobic surface: 177.85  Hydrophilic surface: 150.603
 
 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
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Ions/Tautomers related molecules: no related molecules available.