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PUBCHEM-ZINC05748976

 MMsINC code: MMs03369782
Type: Neutral
Formula: C12H11F4NO6S2
SMILES:   S(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc(S(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H11F4NO6S2/c1-24(21)7-2-3-9(8(4-7)17(19)20)25(22)5-10(18)23-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3/t24-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=103.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.345 g/mol  logS: -4.39507  SlogP: 2.7232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05577  Sterimol/B1: 3.61219  Sterimol/B2: 4.02164  Sterimol/B3: 4.16448
  Sterimol/B4: 4.83725  Sterimol/L: 17.9994 
 
 Surface and Volume Properties
  Accessible surface: 568.024  Positive charged surface: 253.556  Negative charged surface: 314.469  Volume: 287.125
  Hydrophobic surface: 252.234  Hydrophilic surface: 315.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.