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ENAMINE-ZINC03163768

 MMsINC code: MMs01291839
Type: Neutral
Formula: C9H12N2O2S
SMILES:   S(=O)(=O)(NC(=N)c1ccccc1)CC
InChI:   InChI=1/C9H12N2O2S/c1-2-14(12,13)11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)

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Potential Energy
Epot(MMFF94)=6.72281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -2.28207  SlogP: 0.95127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503955  Sterimol/B1: 2.55686  Sterimol/B2: 3.38666  Sterimol/B3: 4.24424
  Sterimol/B4: 4.24923  Sterimol/L: 13.2501 
 
 Surface and Volume Properties
  Accessible surface: 402.874  Positive charged surface: 215.901  Negative charged surface: 186.972  Volume: 191
  Hydrophobic surface: 270.084  Hydrophilic surface: 132.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.