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CHEMBRIDGE-ZINC04819551

 MMsINC code: MMs00791587
Type: Neutral
Formula: C12H12F3NO5S
SMILES:   S(=O)(CC(OC(C)C)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C12H12F3NO5S/c1-7(2)21-11(17)6-22(20)10-4-3-8(12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.29 g/mol  logS: -4.58442  SlogP: 2.9843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521093  Sterimol/B1: 3.66201  Sterimol/B2: 3.93206  Sterimol/B3: 3.99024
  Sterimol/B4: 4.97878  Sterimol/L: 16.151 
 
 Surface and Volume Properties
  Accessible surface: 526.976  Positive charged surface: 227.699  Negative charged surface: 299.277  Volume: 259.125
  Hydrophobic surface: 248.155  Hydrophilic surface: 278.821
 
 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.