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ASINEX-ZINC01346351

MMsINC code: MMs00241852

Type: Neutral
Formula: C20H17N5OS
SMILES:   S(CC(=O)Nc1ccccc1)c1ncnc2n(ncc12)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N5OS/c1-14-7-9-16(10-8-14)25-19-17(11-23-25)20(22-13-21-19)27-12-18(26)24-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -6.85584  SlogP: 3.85472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756966  Sterimol/B1: 2.68723  Sterimol/B2: 2.70939  Sterimol/B3: 3.97863
  Sterimol/B4: 4.71451  Sterimol/L: 22.4813 
 
 Surface and Volume Properties
  Accessible surface: 658.114  Positive charged surface: 401.437  Negative charged surface: 250.707  Volume: 350.25
  Hydrophobic surface: 522.141  Hydrophilic surface: 135.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.