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ENAMINE-ZINC01719483

 MMsINC code: MMs01243622
Type: Neutral
Formula: C9H12N2O2S
SMILES:   S(=O)(=O)(NNC(C)=C)c1ccccc1
InChI:   InChI=1/C9H12N2O2S/c1-8(2)10-11-14(12,13)9-6-4-3-5-7-9/h3-7,10-11H,1H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.77193  SlogP: 1.0031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855139  Sterimol/B1: 2.40797  Sterimol/B2: 2.56695  Sterimol/B3: 4.33253
  Sterimol/B4: 6.32112  Sterimol/L: 12.2831 
 
 Surface and Volume Properties
  Accessible surface: 412.997  Positive charged surface: 209.018  Negative charged surface: 203.978  Volume: 193.25
  Hydrophobic surface: 287.432  Hydrophilic surface: 125.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.