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ENAMINE-ZINC06840564

 MMsINC code: MMs01702516
Type: Neutral
Formula: C19H17FN2O3S
SMILES:   s1c2c(nc1C(N(C(=O)COC(=O)c1ccc(F)cc1)C)C)cccc2
InChI:   InChI=1/C19H17FN2O3S/c1-12(18-21-15-5-3-4-6-16(15)26-18)22(2)17(23)11-25-19(24)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=90.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.42 g/mol  logS: -4.74021  SlogP: 3.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802685  Sterimol/B1: 2.05713  Sterimol/B2: 2.21705  Sterimol/B3: 5.78349
  Sterimol/B4: 7.36918  Sterimol/L: 19.0237 
 
 Surface and Volume Properties
  Accessible surface: 622.238  Positive charged surface: 340.913  Negative charged surface: 281.326  Volume: 333.75
  Hydrophobic surface: 510.913  Hydrophilic surface: 111.325
 
 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.