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PUBCHEM-ZINC00383931

 MMsINC code: MMs02668661
Type: Neutral
Formula: C16H15F3N2OS
SMILES:   s1nc(c2cc3c(nc12)c(F)c(OCC(CC)C)c(F)c3F)C
InChI:   InChI=1/C16H15F3N2OS/c1-4-7(2)6-22-15-12(18)11(17)10-5-9-8(3)21-23-16(9)20-14(10)13(15)19/h5,7H,4,6H2,1-3H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=81.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.369 g/mol  logS: -5.78073  SlogP: 4.99512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281215  Sterimol/B1: 2.74498  Sterimol/B2: 3.49932  Sterimol/B3: 4.30877
  Sterimol/B4: 5.18143  Sterimol/L: 17.7482 
 
 Surface and Volume Properties
  Accessible surface: 548.133  Positive charged surface: 339.226  Negative charged surface: 198.253  Volume: 291.125
  Hydrophobic surface: 455.596  Hydrophilic surface: 92.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.