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ACROSORGANICS-ZINC03886201

 MMsINC code: MMs00016337
Type: Neutral
Formula: C8H7NO6S
SMILES:   S(=O)(=O)(C)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=74.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.211 g/mol  logS: -2.2852  SlogP: 0.6965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685439  Sterimol/B1: 2.31367  Sterimol/B2: 3.74679  Sterimol/B3: 4.42568
  Sterimol/B4: 5.18908  Sterimol/L: 12.302 
 
 Surface and Volume Properties
  Accessible surface: 383.26  Positive charged surface: 159.254  Negative charged surface: 224.007  Volume: 181.5
  Hydrophobic surface: 169.667  Hydrophilic surface: 213.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00016338
ACROSORGANICS-ZINC03886201