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PUBCHEM-ZINC05502825

 MMsINC code: MMs03289801
Type: Neutral
Formula: C9H12N2O2S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)/C(=N/N)/C
InChI:   InChI=1/C9H12N2O2S/c1-7(11-10)8-3-5-9(6-4-8)14(2,12)13/h3-6H,10H2,1-2H3/b11-7-

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Potential Energy
Epot(MMFF94)=81.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -2.01853  SlogP: 0.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898127  Sterimol/B1: 2.0715  Sterimol/B2: 2.70637  Sterimol/B3: 4.09446
  Sterimol/B4: 5.71873  Sterimol/L: 12.1996 
 
 Surface and Volume Properties
  Accessible surface: 402.941  Positive charged surface: 219.56  Negative charged surface: 183.38  Volume: 191.25
  Hydrophobic surface: 257.705  Hydrophilic surface: 145.236
 
 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.