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COMGENEX-ZINC00963539

 MMsINC code: MMs01128477
Type: Neutral
Formula: C17H19F2N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1ccc(F)cc1F)C(OCC)=O
InChI:   InChI=1/C17H19F2N3O3S/c1-3-7-22(9-15-20-14(10-26-15)16(23)25-4-2)17(24)21-13-6-5-11(18)8-12(13)19/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=50.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.419 g/mol  logS: -3.77235  SlogP: 4.3085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530884  Sterimol/B1: 2.81714  Sterimol/B2: 3.24631  Sterimol/B3: 3.93422
  Sterimol/B4: 10.5918  Sterimol/L: 15.3336 
 
 Surface and Volume Properties
  Accessible surface: 633.604  Positive charged surface: 365.39  Negative charged surface: 268.214  Volume: 335.75
  Hydrophobic surface: 509.281  Hydrophilic surface: 124.323
 
 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.