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PUBCHEM-ZINC06095661

 MMsINC code: MMs03541741
Type: Neutral
Formula: C7H8N2O3S
SMILES:   S(O)(=O)(=O)\C(=N/c1ccccc1)\N
InChI:   InChI=1/C7H8N2O3S/c8-7(13(10,11)12)9-6-4-2-1-3-5-6/h1-5H,(H2,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=86.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.218 g/mol  logS: -1.86424  SlogP: -0.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223319  Sterimol/B1: 3.40939  Sterimol/B2: 3.497  Sterimol/B3: 3.70856
  Sterimol/B4: 3.91648  Sterimol/L: 10.6522 
 
 Surface and Volume Properties
  Accessible surface: 358.073  Positive charged surface: 197.707  Negative charged surface: 160.366  Volume: 159.75
  Hydrophobic surface: 182.306  Hydrophilic surface: 175.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03541742
PUBCHEM-ZINC06095661