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ASINEX-ZINC01342728

 MMsINC code: MMs00240490
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C20H21N3OS/c1-2-8-18-22-17-12-7-6-11-16(17)20(23-18)25-14-19(24)21-13-15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -6.11683  SlogP: 4.25717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383562  Sterimol/B1: 2.02033  Sterimol/B2: 3.34325  Sterimol/B3: 4.05485
  Sterimol/B4: 10.545  Sterimol/L: 18.5126 
 
 Surface and Volume Properties
  Accessible surface: 660.727  Positive charged surface: 399.375  Negative charged surface: 256.041  Volume: 345.5
  Hydrophobic surface: 528.427  Hydrophilic surface: 132.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.