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CHEMSTAR-ZINC03098187

 MMsINC code: MMs01083147
Type: Neutral
Formula: C7H8N2O3S
SMILES:   S(O)(=O)(=O)N=Nc1ccc(cc1)C
InChI:   InChI=1/C7H8N2O3S/c1-6-2-4-7(5-3-6)8-9-13(10,11)12/h2-5H,1H3,(H,10,11,12)/b9-8+

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Potential Energy
Epot(MMFF94)=23.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.218 g/mol  logS: -2.06021  SlogP: 1.31582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220779  Sterimol/B1: 3.05726  Sterimol/B2: 3.0621  Sterimol/B3: 3.22732
  Sterimol/B4: 4.43889  Sterimol/L: 13.0118 
 
 Surface and Volume Properties
  Accessible surface: 387.177  Positive charged surface: 171.183  Negative charged surface: 215.994  Volume: 163.25
  Hydrophobic surface: 249.289  Hydrophilic surface: 137.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01083148
CHEMSTAR-ZINC03098187