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ASINEX-ZINC00802419

 MMsINC code: MMs00170811
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5671 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: 0.0370591  Sterimol/B1: 2.4518  Sterimol/B2: 4.75529  Sterimol/B3: 5.34956
  Sterimol/B4: 5.81762  Sterimol/L: 21.2835 
 
 Surface and Volume Properties
  Accessible surface: 702.239  Positive charged surface: 372.186  Negative charged surface: 330.053  Volume: 380.625
  Hydrophobic surface: 532.287  Hydrophilic surface: 169.952
 
 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.