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ASINEX-ZINC01340040

 MMsINC code: MMs00239490
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)c1nc2cc(ccc2cc1CC)C
InChI:   InChI=1/C24H27N3O2S/c1-3-18-15-19-9-8-17(2)14-21(19)26-24(18)30-16-23(28)25-20-6-4-5-7-22(20)27-10-12-29-13-11-27/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.67101  SlogP: 4.67299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042206  Sterimol/B1: 2.54514  Sterimol/B2: 3.01456  Sterimol/B3: 4.60809
  Sterimol/B4: 10.5666  Sterimol/L: 17.2729 
 
 Surface and Volume Properties
  Accessible surface: 728.536  Positive charged surface: 495.212  Negative charged surface: 227.935  Volume: 411.375
  Hydrophobic surface: 613.148  Hydrophilic surface: 115.388
 
 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.