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PUBCHEM-ZINC05816220

 MMsINC code: MMs03395447
Type: Neutral
Formula: C11H7F6NO5S
SMILES:   S(=O)(CC(OCC(F)(F)F)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C11H7F6NO5S/c12-10(13,14)5-23-9(19)4-24(22)8-2-1-6(11(15,16)17)3-7(8)18(20)21/h1-3H,4-5H2/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=91.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.233 g/mol  logS: -5.01299  SlogP: 3.5581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636049  Sterimol/B1: 2.42089  Sterimol/B2: 3.71594  Sterimol/B3: 3.83429
  Sterimol/B4: 6.53986  Sterimol/L: 16.551 
 
 Surface and Volume Properties
  Accessible surface: 517.68  Positive charged surface: 154.349  Negative charged surface: 363.332  Volume: 250.25
  Hydrophobic surface: 163.409  Hydrophilic surface: 354.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.