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PUBCHEM-ZINC00961663

 MMsINC code: MMs02744905
Type: Neutral
Formula: C17H18F3N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1ccc(cc1)C(F)(F)F)C(OC)=O
InChI:   InChI=1/C17H18F3N3O3S/c1-3-8-23(9-14-22-13(10-27-14)15(24)26-2)16(25)21-12-6-4-11(5-7-12)17(18,19)20/h4-7,10H,3,8-9H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=69.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.409 g/mol  logS: -3.91173  SlogP: 4.9705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546767  Sterimol/B1: 2.21272  Sterimol/B2: 2.54315  Sterimol/B3: 4.12727
  Sterimol/B4: 11.6349  Sterimol/L: 15.3099 
 
 Surface and Volume Properties
  Accessible surface: 645.498  Positive charged surface: 350.041  Negative charged surface: 295.457  Volume: 338.375
  Hydrophobic surface: 436.781  Hydrophilic surface: 208.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.