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ASINEX-ZINC00802418

 MMsINC code: MMs00170810
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCc2occc2)cc1
InChI:   InChI=1/C21H22N2O5S/c1-16(17-6-3-2-4-7-17)23-29(25,26)20-11-9-18(10-12-20)28-15-21(24)22-14-19-8-5-13-27-19/h2-13,16,23H,14-15H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.06039  SlogP: 3.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076571  Sterimol/B1: 2.1115  Sterimol/B2: 5.46685  Sterimol/B3: 5.68318
  Sterimol/B4: 6.66685  Sterimol/L: 19.3291 
 
 Surface and Volume Properties
  Accessible surface: 711.04  Positive charged surface: 379.17  Negative charged surface: 331.87  Volume: 380.375
  Hydrophobic surface: 542.455  Hydrophilic surface: 168.585
 
 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.