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APOLLO-ZINC00082774

 MMsINC code: MMs00042470
Type: Neutral
Formula: C11H7FN2S
SMILES:   s1c(cc(N)c1C#N)-c1ccc(F)cc1
InChI:   InChI=1/C11H7FN2S/c12-8-3-1-7(2-4-8)10-5-9(14)11(6-13)15-10/h1-5H,14H2

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Potential Energy
Epot(MMFF94)=38.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.255 g/mol  logS: -3.95352  SlogP: 3.00808  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.96841e-07  Sterimol/B1: 2.17662  Sterimol/B2: 2.19338  Sterimol/B3: 2.71554
  Sterimol/B4: 4.97853  Sterimol/L: 13.7525 
 
 Surface and Volume Properties
  Accessible surface: 398.133  Positive charged surface: 179.551  Negative charged surface: 218.582  Volume: 194.125
  Hydrophobic surface: 267.133  Hydrophilic surface: 131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.