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PUBCHEM-ZINC05746864

 MMsINC code: MMs03369188
Type: Neutral
Formula: C12H11F4NO5S2
SMILES:   S(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H11F4NO5S2/c1-23-7-2-3-9(8(4-7)17(19)20)24(21)5-10(18)22-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.346 g/mol  logS: -5.1263  SlogP: 3.7077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699625  Sterimol/B1: 2.33606  Sterimol/B2: 2.95437  Sterimol/B3: 5.24842
  Sterimol/B4: 6.6595  Sterimol/L: 17.3988 
 
 Surface and Volume Properties
  Accessible surface: 558.229  Positive charged surface: 219.656  Negative charged surface: 338.573  Volume: 280.625
  Hydrophobic surface: 249.573  Hydrophilic surface: 308.656
 
 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.