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ASINEX-ZINC01342725

 MMsINC code: MMs00240487
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C17H21N3O2S/c1-2-5-15-18-14-7-4-3-6-13(14)17(19-15)23-12-16(21)20-8-10-22-11-9-20/h3-4,6-7H,2,5,8-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.53442  SlogP: 2.53317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399537  Sterimol/B1: 2.00197  Sterimol/B2: 2.67968  Sterimol/B3: 3.7717
  Sterimol/B4: 10.7711  Sterimol/L: 16.264 
 
 Surface and Volume Properties
  Accessible surface: 590.753  Positive charged surface: 409.361  Negative charged surface: 176.082  Volume: 318.875
  Hydrophobic surface: 467.341  Hydrophilic surface: 123.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.