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ASINEX-ZINC00177394

 MMsINC code: MMs00085298
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(C)C=1NC(=O)CC(C=1C#N)c1ccc(OCC)cc1
InChI:   InChI=1/C15H16N2O2S/c1-3-19-11-6-4-10(5-7-11)12-8-14(18)17-15(20-2)13(12)9-16/h4-7,12H,3,8H2,1-2H3,(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -3.88156  SlogP: 2.78698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125461  Sterimol/B1: 3.6251  Sterimol/B2: 4.78321  Sterimol/B3: 4.93381
  Sterimol/B4: 6.08774  Sterimol/L: 13.8971 
 
 Surface and Volume Properties
  Accessible surface: 524.428  Positive charged surface: 290.738  Negative charged surface: 233.69  Volume: 271.375
  Hydrophobic surface: 340.99  Hydrophilic surface: 183.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.