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NCID-ZINC01862877

 MMsINC code: MMs02374312
Type: Neutral
Formula: C13H9FN2S
SMILES:   s1c2cc(F)ccc2nc1-c1ccc(N)cc1
InChI:   InChI=1/C13H9FN2S/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2

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Potential Energy
Epot(MMFF94)=50.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.293 g/mol  logS: -4.77151  SlogP: 3.6846  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.14083e-07  Sterimol/B1: 2.17614  Sterimol/B2: 2.19386  Sterimol/B3: 2.65684
  Sterimol/B4: 5.23938  Sterimol/L: 15.1209 
 
 Surface and Volume Properties
  Accessible surface: 438.271  Positive charged surface: 225.516  Negative charged surface: 212.755  Volume: 218.875
  Hydrophobic surface: 350.988  Hydrophilic surface: 87.283
 
 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.