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ACROSORGANICS-ZINC01680422

 MMsINC code: MMs00010734
Type: Neutral
Formula: C6H4N2O7S
SMILES:   S(O)(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=40.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.171 g/mol  logS: -3.01541  SlogP: 0.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363292  Sterimol/B1: 2.4218  Sterimol/B2: 2.79162  Sterimol/B3: 3.2116
  Sterimol/B4: 6.43313  Sterimol/L: 11.1537 
 
 Surface and Volume Properties
  Accessible surface: 363.105  Positive charged surface: 96.232  Negative charged surface: 266.873  Volume: 163.875
  Hydrophobic surface: 105.66  Hydrophilic surface: 257.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00010735
ACROSORGANICS-ZINC01680422