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ENAMINE-ZINC03360036

 MMsINC code: MMs01395337
Type: Neutral
Formula: C22H25NO5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)c1cc(C)c(cc1C)C)=O
InChI:   InChI=1/C22H25NO5S/c1-15-12-17(3)20(13-16(15)2)21(24)14-28-22(25)18-6-8-19(9-7-18)29(26,27)23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -5.75356  SlogP: 3.43606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375376  Sterimol/B1: 3.59262  Sterimol/B2: 4.83686  Sterimol/B3: 4.95705
  Sterimol/B4: 4.9969  Sterimol/L: 20.6833 
 
 Surface and Volume Properties
  Accessible surface: 698.71  Positive charged surface: 426.764  Negative charged surface: 271.947  Volume: 390.25
  Hydrophobic surface: 577.382  Hydrophilic surface: 121.328
 
 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.