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PUBCHEM-ZINC06189383

 MMsINC code: MMs03590059
Type: Neutral
Formula: C14H11F3N2O2S
SMILES:   S(C(C(O)=O)c1ccccc1)c1nc(cc(n1)C)C(F)(F)F
InChI:   InChI=1/C14H11F3N2O2S/c1-8-7-10(14(15,16)17)19-13(18-8)22-11(12(20)21)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,20,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=64.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.314 g/mol  logS: -5.19748  SlogP: 4.12882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966798  Sterimol/B1: 2.00852  Sterimol/B2: 3.61913  Sterimol/B3: 4.51795
  Sterimol/B4: 7.40919  Sterimol/L: 15.2961 
 
 Surface and Volume Properties
  Accessible surface: 518.305  Positive charged surface: 233.168  Negative charged surface: 285.138  Volume: 264.875
  Hydrophobic surface: 293.222  Hydrophilic surface: 225.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03590060
PUBCHEM-ZINC06189383