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PUBCHEM-ZINC06092123

 MMsINC code: MMs03538224
Type: Ionized
Formula: C7H3NO7S2-2
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)/p-2

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Potential Energy
Epot(MMFF94)=40.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.233 g/mol  logS: -3.63035  SlogP: -0.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046381  Sterimol/B1: 2.51129  Sterimol/B2: 3.13537  Sterimol/B3: 3.70608
  Sterimol/B4: 5.56053  Sterimol/L: 12.619 
 
 Surface and Volume Properties
  Accessible surface: 399.86  Positive charged surface: 75.0532  Negative charged surface: 324.807  Volume: 186.25
  Hydrophobic surface: 90.6872  Hydrophilic surface: 309.1728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 5  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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Parent related molecule:


MMs03538223
PUBCHEM-ZINC06092123