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ASINEX-ZINC04674955

MMsINC code: MMs00359150

Type: Neutral
Formula: C20H32N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCC(C)C)C1CCCCC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H32N2O5S/c1-15(2)13-21-20(23)14-22(16-8-6-5-7-9-16)28(24,25)17-10-11-18(26-3)19(12-17)27-4/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.551 g/mol  logS: -3.77366  SlogP: 2.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251204  Sterimol/B1: 2.42221  Sterimol/B2: 2.49635  Sterimol/B3: 7.09568
  Sterimol/B4: 10.8901  Sterimol/L: 13.4564 
 
 Surface and Volume Properties
  Accessible surface: 663.474  Positive charged surface: 494.939  Negative charged surface: 168.535  Volume: 396
  Hydrophobic surface: 535.122  Hydrophilic surface: 128.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.