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NCID-ZINC04706532

 MMsINC code: MMs02395078
Type: Neutral
Formula: C7H7N3O2S
SMILES:   S1(=O)(=O)N\C(=N\N)\c2c1cccc2
InChI:   InChI=1/C7H7N3O2S/c8-9-7-5-3-1-2-4-6(5)13(11,12)10-7/h1-4H,8H2,(H,9,10)

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Potential Energy
Epot(MMFF94)=32.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.218 g/mol  logS: -2.11315  SlogP: -0.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278062  Sterimol/B1: 2.54462  Sterimol/B2: 3.0643  Sterimol/B3: 3.06783
  Sterimol/B4: 5.98538  Sterimol/L: 11.0072 
 
 Surface and Volume Properties
  Accessible surface: 354.405  Positive charged surface: 168.4  Negative charged surface: 186.006  Volume: 155.875
  Hydrophobic surface: 162.66  Hydrophilic surface: 191.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.