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PUBCHEM-ZINC02050499

 MMsINC code: MMs02866431
Type: Neutral
Formula: C12H15F6N3OS
SMILES:   s1c(cnc1NC(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)C
InChI:   InChI=1/C12H15F6N3OS/c1-6(2)4-8(22)20-10(11(13,14)15,12(16,17)18)21-9-19-5-7(3)23-9/h5-6H,4H2,1-3H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=86.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.326 g/mol  logS: -4.60018  SlogP: 4.68642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630343  Sterimol/B1: 2.40141  Sterimol/B2: 3.60314  Sterimol/B3: 3.91641
  Sterimol/B4: 7.05184  Sterimol/L: 15.6327 
 
 Surface and Volume Properties
  Accessible surface: 522.914  Positive charged surface: 262.25  Negative charged surface: 260.665  Volume: 273.875
  Hydrophobic surface: 307.302  Hydrophilic surface: 215.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.