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CHEMBRIDGE-ZINC00072211

 MMsINC code: MMs00586084
Type: Neutral
Formula: C13H14F3NO4S
SMILES:   S(CC(OC(C)(C)C)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H14F3NO4S/c1-12(2,3)21-11(18)7-22-10-5-4-8(13(14,15)16)6-9(10)17(19)20/h4-6H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=107.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.318 g/mol  logS: -5.64286  SlogP: 4.3589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376374  Sterimol/B1: 2.37639  Sterimol/B2: 4.70204  Sterimol/B3: 4.71921
  Sterimol/B4: 4.87283  Sterimol/L: 16.0719 
 
 Surface and Volume Properties
  Accessible surface: 534.576  Positive charged surface: 229.019  Negative charged surface: 305.556  Volume: 268.5
  Hydrophobic surface: 257.698  Hydrophilic surface: 276.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.