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CHEMBLOCK-ZINC04075855

 MMsINC code: MMs00542053
Type: Neutral
Formula: C11H9F3N2OS
SMILES:   S1C(Cc2cc(ccc2)C(F)(F)F)C(=O)NC1=N
InChI:   InChI=1/C11H9F3N2OS/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(17)16-10(15)18-8/h1-4,8H,5H2,(H2,15,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.266 g/mol  logS: -4.43378  SlogP: 2.72574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059552  Sterimol/B1: 2.52425  Sterimol/B2: 2.63046  Sterimol/B3: 3.60978
  Sterimol/B4: 5.96621  Sterimol/L: 12.4116 
 
 Surface and Volume Properties
  Accessible surface: 438.437  Positive charged surface: 178.452  Negative charged surface: 259.986  Volume: 216.875
  Hydrophobic surface: 164.27  Hydrophilic surface: 274.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.