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ENAMINE-ZINC04602315

 MMsINC code: MMs01550606
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(C)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C19H18FN3O2S/c1-12(2)13-5-9-16(10-6-13)21-17(24)11-26-19-23-22-18(25-19)14-3-7-15(20)8-4-14/h3-10,12H,11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=80.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -8.77082  SlogP: 4.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134198  Sterimol/B1: 2.50049  Sterimol/B2: 3.43673  Sterimol/B3: 4.21594
  Sterimol/B4: 4.29379  Sterimol/L: 23.028 
 
 Surface and Volume Properties
  Accessible surface: 645.294  Positive charged surface: 351.313  Negative charged surface: 293.981  Volume: 338.375
  Hydrophobic surface: 458.677  Hydrophilic surface: 186.617
 
 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.