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ENAMINE-ZINC04947968

 MMsINC code: MMs01568691
Type: Neutral
Formula: C19H21FN4O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C19H21FN4O2S/c1-11(14-5-7-15(20)8-6-14)21-18(25)13(3)27-19-23-22-17(24(19)4)16-9-10-26-12(16)2/h5-11,13H,1-4H3,(H,21,25)/t11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=63.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -6.9881  SlogP: 4.33532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717996  Sterimol/B1: 2.37173  Sterimol/B2: 3.62214  Sterimol/B3: 5.06343
  Sterimol/B4: 6.55742  Sterimol/L: 19.5231 
 
 Surface and Volume Properties
  Accessible surface: 663.501  Positive charged surface: 363.89  Negative charged surface: 299.61  Volume: 359.875
  Hydrophobic surface: 527.234  Hydrophilic surface: 136.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.