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ENAMINE-ZINC03556389

 MMsINC code: MMs01506634
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OC(C(=O)N(CC)c1ccccc1)C)=O
InChI:   InChI=1/C22H26N2O5S/c1-3-24(19-11-5-4-6-12-19)21(25)17(2)29-22(26)18-10-9-13-20(16-18)30(27,28)23-14-7-8-15-23/h4-6,9-13,16-17H,3,7-8,14-15H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=109.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.77741  SlogP: 3.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044784  Sterimol/B1: 2.55797  Sterimol/B2: 3.03831  Sterimol/B3: 5.673
  Sterimol/B4: 7.54677  Sterimol/L: 20.1625 
 
 Surface and Volume Properties
  Accessible surface: 712.676  Positive charged surface: 424.453  Negative charged surface: 288.223  Volume: 399.75
  Hydrophobic surface: 564.316  Hydrophilic surface: 148.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.