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IFLAB-ZINC01149869

 MMsINC code: MMs01983485
Type: Neutral
Formula: C9H6F3NO6S
SMILES:   S(=O)(=O)(CC(O)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H6F3NO6S/c10-9(11,12)5-1-2-7(6(3-5)13(16)17)20(18,19)4-8(14)15/h1-3H,4H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=65.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.208 g/mol  logS: -3.36819  SlogP: 1.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752731  Sterimol/B1: 2.68014  Sterimol/B2: 3.14638  Sterimol/B3: 3.78685
  Sterimol/B4: 6.27748  Sterimol/L: 13.4326 
 
 Surface and Volume Properties
  Accessible surface: 431.016  Positive charged surface: 132.12  Negative charged surface: 298.896  Volume: 207.125
  Hydrophobic surface: 127.234  Hydrophilic surface: 303.782
 
 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


MMs01983486
IFLAB-ZINC01149869