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ASINEX-ZINC00802889

 MMsINC code: MMs00171070
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H23N3O5S/c1-29-20-9-8-19(14-21(20)30-2)31(27,28)25(18-6-4-3-5-7-18)16-22(26)24-15-17-10-12-23-13-11-17/h3-14H,15-16H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -3.90539  SlogP: 2.8769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798112  Sterimol/B1: 3.04133  Sterimol/B2: 5.19023  Sterimol/B3: 5.29829
  Sterimol/B4: 9.24089  Sterimol/L: 18.4113 
 
 Surface and Volume Properties
  Accessible surface: 725.282  Positive charged surface: 503.057  Negative charged surface: 222.226  Volume: 403.875
  Hydrophobic surface: 599.348  Hydrophilic surface: 125.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.