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CHEMBLOCK-ZINC00572450

 MMsINC code: MMs00505553
Type: Tautomer
Formula: C18H13FN2S
SMILES:   s1cccc1-c1nc2c(n1Cc1ccc(F)cc1)cccc2
InChI:   InChI=1/C18H13FN2S/c19-14-9-7-13(8-10-14)12-21-16-5-2-1-4-15(16)20-18(21)17-6-3-11-22-17/h1-11H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.38 g/mol  logS: -6.06968  SlogP: 5.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136144  Sterimol/B1: 2.81148  Sterimol/B2: 3.0298  Sterimol/B3: 4.31042
  Sterimol/B4: 8.42393  Sterimol/L: 13.296 
 
 Surface and Volume Properties
  Accessible surface: 510.085  Positive charged surface: 249  Negative charged surface: 261.084  Volume: 287.125
  Hydrophobic surface: 478.787  Hydrophilic surface: 31.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00505552
CHEMBLOCK-ZINC00572450