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ENAMINE-ZINC03248280

 MMsINC code: MMs01329150
Type: Neutral
Formula: C22H28N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(OCC(=O)N(Cc1ccccc1)C(C)C)=O
InChI:   InChI=1/C22H28N2O5S2/c1-17(2)24(15-18-7-4-3-5-8-18)20(25)16-29-22(26)19-10-12-23(13-11-19)31(27,28)21-9-6-14-30-21/h3-9,14,17,19H,10-13,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.607 g/mol  logS: -4.46938  SlogP: 3.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396436  Sterimol/B1: 2.76429  Sterimol/B2: 3.92374  Sterimol/B3: 5.1839
  Sterimol/B4: 7.2857  Sterimol/L: 20.6695 
 
 Surface and Volume Properties
  Accessible surface: 735.125  Positive charged surface: 427.285  Negative charged surface: 307.839  Volume: 423.875
  Hydrophobic surface: 582.224  Hydrophilic surface: 152.901
 
 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.