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CHEMDIV-ZINC04598503

 MMsINC code: MMs00939041
Type: Neutral
Formula: C22H27N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C22H27N3O3S/c1-16(14-21-24-19-10-6-7-11-20(19)29(27,28)25-21)15-22(26)23-17(2)12-13-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=33.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -5.09494  SlogP: 3.56227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532056  Sterimol/B1: 2.25918  Sterimol/B2: 2.94121  Sterimol/B3: 6.03785
  Sterimol/B4: 6.49289  Sterimol/L: 21.3132 
 
 Surface and Volume Properties
  Accessible surface: 708.929  Positive charged surface: 418.294  Negative charged surface: 290.635  Volume: 395.125
  Hydrophobic surface: 544.727  Hydrophilic surface: 164.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.