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ENAMINE-ZINC05068754

 MMsINC code: MMs01582094
Type: Neutral
Formula: C16H8F2N2S
SMILES:   s1c2c(nc1/C(=C\c1c(F)cccc1F)/C#N)cccc2
InChI:   InChI=1/C16H8F2N2S/c17-12-4-3-5-13(18)11(12)8-10(9-19)16-20-14-6-1-2-7-15(14)21-16/h1-8H/b10-8+

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Potential Energy
Epot(MMFF94)=65.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.316 g/mol  logS: -5.12601  SlogP: 4.63868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228426  Sterimol/B1: 2.548  Sterimol/B2: 3.17015  Sterimol/B3: 3.87563
  Sterimol/B4: 4.58263  Sterimol/L: 16.2358 
 
 Surface and Volume Properties
  Accessible surface: 499.583  Positive charged surface: 221.532  Negative charged surface: 278.05  Volume: 257.125
  Hydrophobic surface: 417.976  Hydrophilic surface: 81.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.