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ASINEX-ZINC00654393

 MMsINC code: MMs00146022
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCC1)c1ccccc1OCC)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-3-28-21-11-7-6-10-20(21)24(16-22(25)23-18-8-4-5-9-18)29(26,27)19-14-12-17(2)13-15-19/h6-7,10-15,18H,3-5,8-9,16H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -5.1023  SlogP: 3.64782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112448  Sterimol/B1: 2.34409  Sterimol/B2: 3.19649  Sterimol/B3: 6.99165
  Sterimol/B4: 8.1759  Sterimol/L: 17.2319 
 
 Surface and Volume Properties
  Accessible surface: 683.629  Positive charged surface: 442.548  Negative charged surface: 241.081  Volume: 399.25
  Hydrophobic surface: 594.373  Hydrophilic surface: 89.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.