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PUBCHEM-ZINC00978346

 MMsINC code: MMs02747954
Type: Neutral
Formula: C9H9F6N3OS
SMILES:   s1c(cnc1NC(NC(=O)C)(C(F)(F)F)C(F)(F)F)C
InChI:   InChI=1/C9H9F6N3OS/c1-4-3-16-6(20-4)18-7(8(10,11)12,9(13,14)15)17-5(2)19/h3H,1-2H3,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=78.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.245 g/mol  logS: -3.36797  SlogP: 3.66022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895778  Sterimol/B1: 2.90301  Sterimol/B2: 3.75593  Sterimol/B3: 3.81098
  Sterimol/B4: 5.27179  Sterimol/L: 13.6132 
 
 Surface and Volume Properties
  Accessible surface: 451.786  Positive charged surface: 195.744  Negative charged surface: 256.041  Volume: 222.875
  Hydrophobic surface: 257.574  Hydrophilic surface: 194.212
 
 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.