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COMGENEX-ZINC00690378

 MMsINC code: MMs01124167
Type: Neutral
Formula: C19H18F3NO2S
SMILES:   S1CCN(C(=O)COCc2ccccc2)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H18F3NO2S/c20-19(21,22)16-8-6-15(7-9-16)18-23(10-11-26-18)17(24)13-25-12-14-4-2-1-3-5-14/h1-9,18H,10-13H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=86.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.418 g/mol  logS: -5.41356  SlogP: 5.1696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883018  Sterimol/B1: 3.42438  Sterimol/B2: 4.05334  Sterimol/B3: 4.25634
  Sterimol/B4: 7.9893  Sterimol/L: 15.7748 
 
 Surface and Volume Properties
  Accessible surface: 629.419  Positive charged surface: 319.656  Negative charged surface: 309.763  Volume: 334.125
  Hydrophobic surface: 447.535  Hydrophilic surface: 181.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.