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PUBCHEM-ZINC05644052

 MMsINC code: MMs03333136
Type: Neutral
Formula: C12H12F3NO5S2
SMILES:   S(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(SCC(OC(C)C)=O)cc1
InChI:   InChI=1/C12H12F3NO5S2/c1-7(2)21-11(17)6-22-10-4-3-8(5-9(10)16(18)19)23(20)12(13,14)15/h3-5,7H,6H2,1-2H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=102.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.356 g/mol  logS: -5.68822  SlogP: 3.6858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390873  Sterimol/B1: 2.42337  Sterimol/B2: 2.53106  Sterimol/B3: 4.3391
  Sterimol/B4: 6.91119  Sterimol/L: 17.2617 
 
 Surface and Volume Properties
  Accessible surface: 558.972  Positive charged surface: 246.152  Negative charged surface: 312.819  Volume: 277.625
  Hydrophobic surface: 237.125  Hydrophilic surface: 321.847
 
 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.