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ASINEX-ZINC01342603

 MMsINC code: MMs00240443
Type: Neutral
Formula: C24H21N3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C24H21N3OS/c28-23(25-16-19-11-5-2-6-12-19)17-29-24-20-13-7-8-14-21(20)26-22(27-24)15-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -7.0423  SlogP: 4.89547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576137  Sterimol/B1: 2.2478  Sterimol/B2: 2.31158  Sterimol/B3: 5.23037
  Sterimol/B4: 10.9744  Sterimol/L: 18.1635 
 
 Surface and Volume Properties
  Accessible surface: 711.348  Positive charged surface: 407.587  Negative charged surface: 298.225  Volume: 388.5
  Hydrophobic surface: 607.394  Hydrophilic surface: 103.954
 
 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.