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NCID-ZINC01723339

 MMsINC code: MMs02347622
Type: Neutral
Formula: C7H8N4O4S
SMILES:   S(=O)(=O)(\N=C(/N[N+](=O)[O-])\N)c1ccccc1
InChI:   InChI=1/C7H8N4O4S/c8-7(9-11(12)13)10-16(14,15)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

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Potential Energy
Epot(MMFF94)=-3.16822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.231 g/mol  logS: -2.72467  SlogP: -0.5287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926761  Sterimol/B1: 3.04879  Sterimol/B2: 3.30121  Sterimol/B3: 3.73203
  Sterimol/B4: 3.9622  Sterimol/L: 13.617 
 
 Surface and Volume Properties
  Accessible surface: 417.655  Positive charged surface: 169.232  Negative charged surface: 248.423  Volume: 186.125
  Hydrophobic surface: 192.252  Hydrophilic surface: 225.403
 
 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.