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ASINEX-ZINC05002955

 MMsINC code: MMs00432420
Type: Neutral
Formula: C7H7N3O6S
SMILES:   S(=O)(=O)(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C
InChI:   InChI=1/C7H7N3O6S/c1-17(15,16)8-7-5(9(11)12)3-2-4-6(7)10(13)14/h2-4,8H,1H3

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Potential Energy
Epot(MMFF94)=84.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.214 g/mol  logS: -2.80332  SlogP: 0.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223064  Sterimol/B1: 2.28174  Sterimol/B2: 4.55402  Sterimol/B3: 4.7334
  Sterimol/B4: 5.81334  Sterimol/L: 10.5952 
 
 Surface and Volume Properties
  Accessible surface: 380.931  Positive charged surface: 135.114  Negative charged surface: 245.816  Volume: 186.75
  Hydrophobic surface: 182.686  Hydrophilic surface: 198.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.