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PUBCHEM-ZINC06092123

MMsINC code: MMs03538223

Type: Neutral
Formula: C7H5NO7S2
SMILES:   S(S(O)(=O)=O)c1cc(C(O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H5NO7S2/c9-7(10)5-3-4(16-17(13,14)15)1-2-6(5)8(11)12/h1-3H,(H,9,10)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=32.0517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.249 g/mol  logS: -3.29838  SlogP: 0.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824854  Sterimol/B1: 2.98491  Sterimol/B2: 3.05219  Sterimol/B3: 3.61402
  Sterimol/B4: 5.7953  Sterimol/L: 12.1329 
 
 Surface and Volume Properties
  Accessible surface: 408.933  Positive charged surface: 143.583  Negative charged surface: 265.35  Volume: 187.75
  Hydrophobic surface: 97.6803  Hydrophilic surface: 311.2527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03538224
PUBCHEM-ZINC06092123