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APOLLO-ZINC02570235

 MMsINC code: MMs00054487
Type: Neutral
Formula: C13H12F3NO5S
SMILES:   s1ccc(C(OC)=O)c1N\C=C(/C(=O)C(F)(F)F)\C(OCC)=O
InChI:   InChI=1/C13H12F3NO5S/c1-3-22-12(20)8(9(18)13(14,15)16)6-17-10-7(4-5-23-10)11(19)21-2/h4-6,17H,3H2,1-2H3/b8-6-

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Potential Energy
Epot(MMFF94)=69.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.301 g/mol  logS: -3.95996  SlogP: 2.9449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638954  Sterimol/B1: 2.18957  Sterimol/B2: 2.52364  Sterimol/B3: 4.66717
  Sterimol/B4: 8.8149  Sterimol/L: 13.4657 
 
 Surface and Volume Properties
  Accessible surface: 548.603  Positive charged surface: 267.878  Negative charged surface: 280.725  Volume: 274.875
  Hydrophobic surface: 340.258  Hydrophilic surface: 208.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.