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CHEMBRIDGE-ZINC00075846

 MMsINC code: MMs00586352
Type: Neutral
Formula: C13H19F3NPS
SMILES:   S=P(Nc1cc(ccc1)C(F)(F)F)(C(C)C)C(C)C
InChI:   InChI=1/C13H19F3NPS/c1-9(2)18(19,10(3)4)17-12-7-5-6-11(8-12)13(14,15)16/h5-10H,1-4H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=90.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.336 g/mol  logS: -4.24208  SlogP: 5.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172626  Sterimol/B1: 2.1332  Sterimol/B2: 3.66353  Sterimol/B3: 5.40315
  Sterimol/B4: 6.63418  Sterimol/L: 12.6794 
 
 Surface and Volume Properties
  Accessible surface: 495.509  Positive charged surface: 229.418  Negative charged surface: 266.091  Volume: 274.75
  Hydrophobic surface: 273.795  Hydrophilic surface: 221.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.