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PUBCHEM-ZINC06169273

 MMsINC code: MMs03577666
Type: Neutral
Formula: C9H13N5O4S
SMILES:   S(=O)(=O)(N(C\N=C(/N[N+](=O)[O-])\N)C)c1ccccc1
InChI:   InChI=1/C9H13N5O4S/c1-13(7-11-9(10)12-14(15)16)19(17,18)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11,12)

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Potential Energy
Epot(MMFF94)=-5.35047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.3 g/mol  logS: -2.09112  SlogP: -0.6394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0996891  Sterimol/B1: 2.083  Sterimol/B2: 2.8935  Sterimol/B3: 4.36664
  Sterimol/B4: 8.00797  Sterimol/L: 12.8855 
 
 Surface and Volume Properties
  Accessible surface: 463.066  Positive charged surface: 245.16  Negative charged surface: 217.905  Volume: 233.75
  Hydrophobic surface: 245.893  Hydrophilic surface: 217.173
 
 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.