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IFLAB-ZINC00151383

 MMsINC code: MMs01976399
Type: Neutral
Formula: C16H14FN3O2S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccc(F)cc3)C)C(=O)c2cc1C
InChI:   InChI=1/C16H14FN3O2S/c1-9-7-13-15(23-9)18-8-20(16(13)22)10(2)14(21)19-12-5-3-11(17)4-6-12/h3-8,10H,1-2H3,(H,19,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=62.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -4.87876  SlogP: 3.33842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502151  Sterimol/B1: 3.39198  Sterimol/B2: 3.58501  Sterimol/B3: 4.23883
  Sterimol/B4: 6.27121  Sterimol/L: 17.4187 
 
 Surface and Volume Properties
  Accessible surface: 551.802  Positive charged surface: 278.888  Negative charged surface: 272.914  Volume: 290.75
  Hydrophobic surface: 441.531  Hydrophilic surface: 110.271
 
 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.