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PUBCHEM-ZINC02684905

 MMsINC code: MMs02909788
Type: Neutral
Formula: C12H8F7NO8S2
SMILES:   S(=O)(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N
+](=O)[O-]
InChI:   InChI=1/C12H8F7NO8S2/c13-10(14)11(15,16)5-28-9(21)4-29(24,25)8-2-1-6(3-7(8)20(22)23)30(26,27)12(17,18)19/h1-3,10H,4-5H2

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Potential Energy
Epot(MMFF94)=123.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.313 g/mol  logS: -5.23506  SlogP: 3.3653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511199  Sterimol/B1: 3.27426  Sterimol/B2: 3.35731  Sterimol/B3: 4.79339
  Sterimol/B4: 5.61667  Sterimol/L: 18.2957 
 
 Surface and Volume Properties
  Accessible surface: 597.375  Positive charged surface: 148.597  Negative charged surface: 448.779  Volume: 302.625
  Hydrophobic surface: 159.005  Hydrophilic surface: 438.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.