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ASINEX-ZINC00893996

 MMsINC code: MMs00210756
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCC1OCCC1)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H28N2O4S/c1-16-6-11-20(13-17(16)2)24(29(3,26)27)15-18-7-9-19(10-8-18)22(25)23-14-21-5-4-12-28-21/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.85533  SlogP: 3.44484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716164  Sterimol/B1: 1.969  Sterimol/B2: 3.68956  Sterimol/B3: 4.48418
  Sterimol/B4: 9.56781  Sterimol/L: 18.2109 
 
 Surface and Volume Properties
  Accessible surface: 713.534  Positive charged surface: 462.936  Negative charged surface: 250.598  Volume: 400.875
  Hydrophobic surface: 608.828  Hydrophilic surface: 104.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.