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NCID-ZINC01755185

 MMsINC code: MMs02364240
Type: Neutral
Formula: C7H9N5O4S
SMILES:   S(=O)(=O)(NNC(N[N+](=O)[O-])=N)c1ccccc1
InChI:   InChI=1/C7H9N5O4S/c8-7(10-12(13)14)9-11-17(15,16)6-4-2-1-3-5-6/h1-5,11H,(H3,8,9,10)

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Potential Energy
Epot(MMFF94)=43.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.246 g/mol  logS: -2.7046  SlogP: -0.81443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695003  Sterimol/B1: 2.68796  Sterimol/B2: 2.88097  Sterimol/B3: 4.22454
  Sterimol/B4: 6.01469  Sterimol/L: 13.2494 
 
 Surface and Volume Properties
  Accessible surface: 433.281  Positive charged surface: 181.781  Negative charged surface: 251.501  Volume: 199.375
  Hydrophobic surface: 178.496  Hydrophilic surface: 254.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.