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ASINEX-ZINC00412527

 MMsINC code: MMs00129661
Type: Neutral
Formula: C20H19N3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C20H19N3OS/c24-18(21-12-14-6-2-1-3-7-14)13-25-20-16-8-4-5-9-17(16)22-19(23-20)15-10-11-15/h1-9,15H,10-13H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.70134  SlogP: 4.1821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037346  Sterimol/B1: 3.60752  Sterimol/B2: 3.7023  Sterimol/B3: 5.4086
  Sterimol/B4: 5.90148  Sterimol/L: 18.7742 
 
 Surface and Volume Properties
  Accessible surface: 642.968  Positive charged surface: 362.086  Negative charged surface: 274.917  Volume: 341.375
  Hydrophobic surface: 485.907  Hydrophilic surface: 157.061
 
 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.