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ENAMINE-ZINC03485062

 MMsINC code: MMs01467935
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)C(C)(C)C)=O
InChI:   InChI=1/C22H28N2O5S/c1-22(2,3)24(15-17-9-7-6-8-10-17)20(25)16-29-21(26)18-11-13-19(14-12-18)30(27,28)23(4)5/h6-14H,15-16H2,1-5H3

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Potential Energy
Epot(MMFF94)=138.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.49628  SlogP: 3.1874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501375  Sterimol/B1: 3.27569  Sterimol/B2: 3.40156  Sterimol/B3: 4.52548
  Sterimol/B4: 8.01567  Sterimol/L: 19.196 
 
 Surface and Volume Properties
  Accessible surface: 700.664  Positive charged surface: 430.934  Negative charged surface: 269.73  Volume: 407.75
  Hydrophobic surface: 531.597  Hydrophilic surface: 169.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.