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NCID-ZINC01668262

 MMsINC code: MMs02304363
Type: Neutral
Formula: C7H9N3O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C7H9N3O2S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H3,8,9)(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=6.09419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.234 g/mol  logS: -2.06437  SlogP: -0.38193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535266  Sterimol/B1: 2.44489  Sterimol/B2: 2.84133  Sterimol/B3: 3.17362
  Sterimol/B4: 4.90924  Sterimol/L: 11.908 
 
 Surface and Volume Properties
  Accessible surface: 362.371  Positive charged surface: 185.743  Negative charged surface: 176.628  Volume: 165.625
  Hydrophobic surface: 119.235  Hydrophilic surface: 243.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02304364
NCID-ZINC01668262