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ENAMINE-ZINC03487122

 MMsINC code: MMs01469030
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C22H28N2O5S/c1-5-7-17(3)23-21(25)15-29-22(26)18-8-6-9-20(14-18)30(27,28)24(4)19-12-10-16(2)11-13-19/h6,8-14,17H,5,7,15H2,1-4H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -5.52193  SlogP: 3.28172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578284  Sterimol/B1: 2.49992  Sterimol/B2: 4.26868  Sterimol/B3: 5.21983
  Sterimol/B4: 6.90222  Sterimol/L: 21.9986 
 
 Surface and Volume Properties
  Accessible surface: 758.323  Positive charged surface: 480.702  Negative charged surface: 277.621  Volume: 414.125
  Hydrophobic surface: 584.547  Hydrophilic surface: 173.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.