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ASINEX-ZINC00566947

 MMsINC code: MMs00139861
Type: Neutral
Formula: C20H16N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H16N2OS/c21-12-17-16-7-3-4-8-18(16)24-20(17)22-19(23)15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-11H,3-4,7-8H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -6.6375  SlogP: 4.90402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829865  Sterimol/B1: 2.94623  Sterimol/B2: 2.9597  Sterimol/B3: 4.26054
  Sterimol/B4: 5.51758  Sterimol/L: 18.4658 
 
 Surface and Volume Properties
  Accessible surface: 575.647  Positive charged surface: 323.92  Negative charged surface: 240.656  Volume: 316.375
  Hydrophobic surface: 481.004  Hydrophilic surface: 94.643
 
 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.