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PUBCHEM-ZINC05640086

 MMsINC code: MMs03332042
Type: Neutral
Formula: C7H8N4O3S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)N=[N+]=[N-]
InChI:   InChI=1/C7H8N4O3S/c1-14-7-4-2-6(3-5-7)9-15(12,13)11-10-8/h2-5,9H,1H3

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Potential Energy
Epot(MMFF94)=6.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.232 g/mol  logS: -1.55128  SlogP: 1.6622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379809  Sterimol/B1: 2.53724  Sterimol/B2: 3.4226  Sterimol/B3: 3.81579
  Sterimol/B4: 5.6086  Sterimol/L: 12.6218 
 
 Surface and Volume Properties
  Accessible surface: 407.248  Positive charged surface: 194.798  Negative charged surface: 212.45  Volume: 180.125
  Hydrophobic surface: 216.183  Hydrophilic surface: 191.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.