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ASINEX-ZINC00038693

 MMsINC code: MMs00062221
Type: Neutral
Formula: C12H12F3NO5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OC)=O)c1NC(=O)C(F)(F)F
InChI:   InChI=1/C12H12F3NO5S/c1-4-21-10(18)7-5(2)6(9(17)20-3)8(22-7)16-11(19)12(13,14)15/h4H2,1-3H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=95.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.29 g/mol  logS: -4.03903  SlogP: 2.94052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323954  Sterimol/B1: 2.81838  Sterimol/B2: 3.40454  Sterimol/B3: 5.56186
  Sterimol/B4: 6.01778  Sterimol/L: 14.7427 
 
 Surface and Volume Properties
  Accessible surface: 541.326  Positive charged surface: 275.695  Negative charged surface: 265.631  Volume: 261.625
  Hydrophobic surface: 306.22  Hydrophilic surface: 235.106
 
 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.