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PUBCHEM-ZINC04566193

 MMsINC code: MMs03135188
Type: Neutral
Formula: C8H8N2O4S
SMILES:   S(=O)(=O)(N1CC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8N2O4S/c11-10(12)7-2-1-3-8(6-7)15(13,14)9-4-5-9/h1-3,6H,4-5H2

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Potential Energy
Epot(MMFF94)=95.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.228 g/mol  logS: -2.23751  SlogP: 0.5991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132684  Sterimol/B1: 2.46973  Sterimol/B2: 2.92377  Sterimol/B3: 4.27117
  Sterimol/B4: 6.41481  Sterimol/L: 11.9529 
 
 Surface and Volume Properties
  Accessible surface: 400.008  Positive charged surface: 201.935  Negative charged surface: 198.073  Volume: 182.375
  Hydrophobic surface: 253.276  Hydrophilic surface: 146.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.