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ASINEX-ZINC04906450

 MMsINC code: MMs00401443
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(CC(=O)Nc1ccc(cc1)CC)CC(=O)NCC1OCCc2c1cccc2
InChI:   InChI=1/C22H26N2O4S/c1-2-16-7-9-18(10-8-16)24-22(26)15-29(27)14-21(25)23-13-20-19-6-4-3-5-17(19)11-12-28-20/h3-10,20H,2,11-15H2,1H3,(H,23,25)(H,24,26)/t20-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.10374  SlogP: 2.46184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220608  Sterimol/B1: 2.51551  Sterimol/B2: 4.55225  Sterimol/B3: 4.77054
  Sterimol/B4: 4.92471  Sterimol/L: 24.2314 
 
 Surface and Volume Properties
  Accessible surface: 732.758  Positive charged surface: 489.917  Negative charged surface: 242.841  Volume: 394.75
  Hydrophobic surface: 587.072  Hydrophilic surface: 145.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.