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ASINEX-ZINC01329086

MMsINC code: MMs00236524

Type: Tautomer
Formula: C20H14N4S
SMILES:   S(Cc1ccc(cc1)C#N)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H14N4S/c21-12-14-7-9-15(10-8-14)13-25-20-16(4-3-11-22-20)19-23-17-5-1-2-6-18(17)24-19/h1-11H,13H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.426 g/mol  logS: -6.68359  SlogP: 5.05528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467688  Sterimol/B1: 3.06914  Sterimol/B2: 3.62791  Sterimol/B3: 3.63131
  Sterimol/B4: 10.1627  Sterimol/L: 16.6092 
 
 Surface and Volume Properties
  Accessible surface: 606.03  Positive charged surface: 351.458  Negative charged surface: 254.573  Volume: 327.875
  Hydrophobic surface: 470.051  Hydrophilic surface: 135.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00236523
ASINEX-ZINC01329086