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ASINEX-ZINC00328422

 MMsINC code: MMs00119293
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H16N2OS/c1-11-6-8-12(9-7-11)16(20)19-17-14(10-18)13-4-2-3-5-15(13)21-17/h6-9H,2-5H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.23354  SlogP: 4.05924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122363  Sterimol/B1: 2.94117  Sterimol/B2: 2.96104  Sterimol/B3: 4.32445
  Sterimol/B4: 5.18824  Sterimol/L: 17.0966 
 
 Surface and Volume Properties
  Accessible surface: 537.296  Positive charged surface: 320.282  Negative charged surface: 217.014  Volume: 287.875
  Hydrophobic surface: 438.578  Hydrophilic surface: 98.718
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.