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ENAMINE-ZINC04511729

 MMsINC code: MMs01544290
Type: Neutral
Formula: C19H15FN2S
SMILES:   s1cccc1C1=NN(C(C1)c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C19H15FN2S/c20-15-10-8-14(9-11-15)18-13-17(19-7-4-12-23-19)21-22(18)16-5-2-1-3-6-16/h1-12,18H,13H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=84.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.407 g/mol  logS: -5.2816  SlogP: 5.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121446  Sterimol/B1: 2.78387  Sterimol/B2: 3.64508  Sterimol/B3: 4.4053
  Sterimol/B4: 8.73142  Sterimol/L: 14.3469 
 
 Surface and Volume Properties
  Accessible surface: 553.105  Positive charged surface: 269.931  Negative charged surface: 283.173  Volume: 303.125
  Hydrophobic surface: 541.887  Hydrophilic surface: 11.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.