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CHEMBRIDGE-ZINC05008821

 MMsINC code: MMs00825591
Type: Neutral
Formula: C19H14FN3O2S
SMILES:   s1cc(nc1/C(=C\Nc1cc(F)ccc1)/C#N)-c1cc(OC)c(O)cc1
InChI:   InChI=1/C19H14FN3O2S/c1-25-18-7-12(5-6-17(18)24)16-11-26-19(23-16)13(9-21)10-22-15-4-2-3-14(20)8-15/h2-8,10-11,22,24H,1H3/b13-10+

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Potential Energy
Epot(MMFF94)=104.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.404 g/mol  logS: -4.68881  SlogP: 4.63998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00232343  Sterimol/B1: 2.37077  Sterimol/B2: 2.37929  Sterimol/B3: 2.43715
  Sterimol/B4: 7.71028  Sterimol/L: 19.3417 
 
 Surface and Volume Properties
  Accessible surface: 618.23  Positive charged surface: 316.02  Negative charged surface: 302.21  Volume: 330.125
  Hydrophobic surface: 475.982  Hydrophilic surface: 142.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.