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ASINEX-ZINC04852765

MMsINC code: MMs00382631

Type: Neutral
Formula: C17H16N4OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nc2cccnc2n1C
InChI:   InChI=1/C17H16N4OS/c1-20-16-13(6-4-9-18-16)19-17(20)23-11-15(22)21-10-8-12-5-2-3-7-14(12)21/h2-7,9H,8,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -5.37496  SlogP: 3.00887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101467  Sterimol/B1: 2.16201  Sterimol/B2: 2.39533  Sterimol/B3: 2.51333
  Sterimol/B4: 8.10292  Sterimol/L: 15.9628 
 
 Surface and Volume Properties
  Accessible surface: 554.778  Positive charged surface: 374.916  Negative charged surface: 179.861  Volume: 303
  Hydrophobic surface: 461.518  Hydrophilic surface: 93.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.