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CHEMBLOCK-ZINC04594383

 MMsINC code: MMs00560564
Type: Neutral
Formula: C13H13F3N2O4S
SMILES:   S(=O)(=O)(NC(C(OC)=O)(C(F)(F)F)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C13H13F3N2O4S/c1-22-11(19)12(13(14,15)16,18-23(2,20)21)9-7-17-10-6-4-3-5-8(9)10/h3-7,17-18H,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=102.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.317 g/mol  logS: -2.94796  SlogP: 2.3791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145914  Sterimol/B1: 2.24355  Sterimol/B2: 2.44071  Sterimol/B3: 4.94588
  Sterimol/B4: 7.07086  Sterimol/L: 13.4194 
 
 Surface and Volume Properties
  Accessible surface: 474.967  Positive charged surface: 251.03  Negative charged surface: 221.439  Volume: 264
  Hydrophobic surface: 287.282  Hydrophilic surface: 187.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.