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ASINEX-ZINC01328928

 MMsINC code: MMs00236451
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(N2CCN(CC2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H27N3O4S/c1-27-20-6-2-18(3-7-20)22-10-12-23(13-11-22)19-4-8-21(9-5-19)29(25,26)24-14-16-28-17-15-24/h2-9H,10-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.4383  SlogP: 2.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401508  Sterimol/B1: 3.80654  Sterimol/B2: 4.06719  Sterimol/B3: 4.41593
  Sterimol/B4: 4.45189  Sterimol/L: 21.8332 
 
 Surface and Volume Properties
  Accessible surface: 675.959  Positive charged surface: 490.404  Negative charged surface: 185.554  Volume: 388.625
  Hydrophobic surface: 574.719  Hydrophilic surface: 101.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.