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CHEMDIV-ZINC05022646

 MMsINC code: MMs00979547
Type: Neutral
Formula: C20H13FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)C#N)-c1ccccc1F)C
InChI:   InChI=1/C20H13FN4OS/c1-25-20-15(18(24-25)14-7-2-3-8-16(14)21)10-17(27-20)19(26)23-13-6-4-5-12(9-13)11-22/h2-10H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.415 g/mol  logS: -7.14386  SlogP: 4.92408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159729  Sterimol/B1: 1.969  Sterimol/B2: 3.10136  Sterimol/B3: 3.28709
  Sterimol/B4: 9.76421  Sterimol/L: 17.9131 
 
 Surface and Volume Properties
  Accessible surface: 625.991  Positive charged surface: 316.021  Negative charged surface: 304.78  Volume: 335.625
  Hydrophobic surface: 489.948  Hydrophilic surface: 136.043
 
 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.