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ASINEX-ZINC00857071

 MMsINC code: MMs00195641
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC1OCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H28N2O5S/c1-28-19-9-11-21(12-10-19)30(26,27)24(14-13-18-6-3-2-4-7-18)17-22(25)23-16-20-8-5-15-29-20/h2-4,6-7,9-12,20H,5,8,13-17H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.04578  SlogP: 2.22377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124231  Sterimol/B1: 2.22605  Sterimol/B2: 2.2515  Sterimol/B3: 6.94211
  Sterimol/B4: 11.9174  Sterimol/L: 17.7062 
 
 Surface and Volume Properties
  Accessible surface: 723.252  Positive charged surface: 492.007  Negative charged surface: 231.245  Volume: 408.375
  Hydrophobic surface: 622.882  Hydrophilic surface: 100.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.