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ENAMINE-ZINC03392807

 MMsINC code: MMs01414768
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OC(C(=O)N(C)c1ccccc1)C)=O
InChI:   InChI=1/C22H26N2O5S/c1-17(21(25)23(2)19-11-5-3-6-12-19)29-22(26)18-10-9-13-20(16-18)30(27,28)24-14-7-4-8-15-24/h3,5-6,9-13,16-17H,4,7-8,14-15H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=94.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.65197  SlogP: 3.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329598  Sterimol/B1: 2.45872  Sterimol/B2: 2.5865  Sterimol/B3: 5.37177
  Sterimol/B4: 7.06384  Sterimol/L: 21.3967 
 
 Surface and Volume Properties
  Accessible surface: 709.266  Positive charged surface: 435.663  Negative charged surface: 273.602  Volume: 398.875
  Hydrophobic surface: 581.274  Hydrophilic surface: 127.992
 
 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.