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NCID-ZINC01577966

 MMsINC code: MMs02236119
Type: Neutral
Formula: C7H9N3O4S
SMILES:   S(=O)(=O)(\N=C(/N(O)O)\N)c1ccccc1
InChI:   InChI=1/C7H9N3O4S/c8-7(10(11)12)9-15(13,14)6-4-2-1-3-5-6/h1-5,11-12H,(H2,8,9)

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Potential Energy
Epot(MMFF94)=62.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.232 g/mol  logS: -1.56481  SlogP: -0.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119506  Sterimol/B1: 3.55914  Sterimol/B2: 3.69867  Sterimol/B3: 3.83981
  Sterimol/B4: 3.90382  Sterimol/L: 12.983 
 
 Surface and Volume Properties
  Accessible surface: 405.16  Positive charged surface: 220.87  Negative charged surface: 184.29  Volume: 182.375
  Hydrophobic surface: 191.473  Hydrophilic surface: 213.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.