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PUBCHEM-ZINC06691643

 MMsINC code: MMs03839183
Type: Neutral
Formula: C11H14N2O2S
SMILES:   S(=O)(=O)(N\N=C(/C)\C1CC1)c1ccccc1
InChI:   InChI=1/C11H14N2O2S/c1-9(10-7-8-10)12-13-16(14,15)11-5-3-2-4-6-11/h2-6,10,13H,7-8H2,1H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -2.35976  SlogP: 1.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115994  Sterimol/B1: 2.02669  Sterimol/B2: 3.40199  Sterimol/B3: 4.53471
  Sterimol/B4: 7.00891  Sterimol/L: 13.1879 
 
 Surface and Volume Properties
  Accessible surface: 456.695  Positive charged surface: 255.649  Negative charged surface: 201.046  Volume: 221.375
  Hydrophobic surface: 345.816  Hydrophilic surface: 110.879
 
 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.