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ACROSORGANICS-ZINC01633996

 MMsINC code: MMs00010000
Type: Neutral
Formula: C6H5NO6S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(O)(=O)=O
InChI:   InChI=1/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=38.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.173 g/mol  logS: -2.35796  SlogP: 0.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660004  Sterimol/B1: 2.60822  Sterimol/B2: 2.76596  Sterimol/B3: 3.06738
  Sterimol/B4: 4.84273  Sterimol/L: 11.9201 
 
 Surface and Volume Properties
  Accessible surface: 356.452  Positive charged surface: 125.437  Negative charged surface: 231.014  Volume: 152.375
  Hydrophobic surface: 140.723  Hydrophilic surface: 215.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00010001
ACROSORGANICS-ZINC01633996