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ENAMINE-ZINC04986997

 MMsINC code: MMs01572613
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C18H16FN3O2S/c1-11-7-9-13(10-8-11)20-16(23)12(2)25-18-22-21-17(24-18)14-5-3-4-6-15(14)19/h3-10,12H,1-2H3,(H,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=79.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -8.06759  SlogP: 4.30342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252312  Sterimol/B1: 3.07059  Sterimol/B2: 3.23937  Sterimol/B3: 4.10609
  Sterimol/B4: 4.1831  Sterimol/L: 21.4424 
 
 Surface and Volume Properties
  Accessible surface: 620.106  Positive charged surface: 324.49  Negative charged surface: 295.616  Volume: 320.25
  Hydrophobic surface: 471.854  Hydrophilic surface: 148.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.