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OTAVA-ZINC00939444

 MMsINC code: MMs02556631
Type: Neutral
Formula: C20H14FN3OS
SMILES:   s1c(cnc1NC(=O)\C(=C/c1ccccc1)\C#N)Cc1ccc(F)cc1
InChI:   InChI=1/C20H14FN3OS/c21-17-8-6-15(7-9-17)11-18-13-23-20(26-18)24-19(25)16(12-22)10-14-4-2-1-3-5-14/h1-10,13H,11H2,(H,23,24,25)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.416 g/mol  logS: -5.96985  SlogP: 4.41865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766095  Sterimol/B1: 2.55733  Sterimol/B2: 3.96059  Sterimol/B3: 4.1886
  Sterimol/B4: 9.35534  Sterimol/L: 15.846 
 
 Surface and Volume Properties
  Accessible surface: 615.224  Positive charged surface: 328.539  Negative charged surface: 286.685  Volume: 331.5
  Hydrophobic surface: 501.266  Hydrophilic surface: 113.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.