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COMGENEX-ZINC00963586

 MMsINC code: MMs01128501
Type: Neutral
Formula: C17H19F2N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1cc(F)c(F)cc1)C(OCC)=O
InChI:   InChI=1/C17H19F2N3O3S/c1-4-25-16(23)14-9-26-15(21-14)8-22(10(2)3)17(24)20-11-5-6-12(18)13(19)7-11/h5-7,9-10H,4,8H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=65.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.419 g/mol  logS: -3.89779  SlogP: 4.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854917  Sterimol/B1: 3.05971  Sterimol/B2: 4.00669  Sterimol/B3: 6.86691
  Sterimol/B4: 7.02199  Sterimol/L: 14.4848 
 
 Surface and Volume Properties
  Accessible surface: 603.82  Positive charged surface: 341.599  Negative charged surface: 262.221  Volume: 335.25
  Hydrophobic surface: 466.163  Hydrophilic surface: 137.657
 
 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.