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ASINEX-ZINC01329468

 MMsINC code: MMs00236672
Type: Neutral
Formula: C24H23N5O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H23N5O2S/c30-22(26-17-7-9-18(10-8-17)29-12-14-31-15-13-29)16-32-24-19(4-3-11-25-24)23-27-20-5-1-2-6-21(20)28-23/h1-11H,12-16H2,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.547 g/mol  logS: -6.78008  SlogP: 4.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175257  Sterimol/B1: 2.67019  Sterimol/B2: 3.105  Sterimol/B3: 3.69626
  Sterimol/B4: 10.9993  Sterimol/L: 20.5624 
 
 Surface and Volume Properties
  Accessible surface: 740.173  Positive charged surface: 508.515  Negative charged surface: 231.658  Volume: 415.625
  Hydrophobic surface: 616.343  Hydrophilic surface: 123.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.