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ASINEX-ZINC00035601

 MMsINC code: MMs00061365
Type: Neutral
Formula: C20H16N2OS
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H16N2OS/c1-13-14(2)24-20(18(13)12-21)22-19(23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -6.57105  SlogP: 5.15592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00307904  Sterimol/B1: 2.51236  Sterimol/B2: 2.51675  Sterimol/B3: 4.06646
  Sterimol/B4: 5.57622  Sterimol/L: 19.0674 
 
 Surface and Volume Properties
  Accessible surface: 589.947  Positive charged surface: 284.375  Negative charged surface: 294.089  Volume: 326
  Hydrophobic surface: 490.151  Hydrophilic surface: 99.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.