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ENAMINE-ZINC03359787

 MMsINC code: MMs01395185
Type: Neutral
Formula: C27H27NO5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C(OCC(=O)c1c(cc(cc1C)C)
C)=O
InChI:   InChI=1/C27H27NO5S/c1-18-14-19(2)26(20(3)15-18)25(29)17-33-27(30)22-8-10-24(11-9-22)34(31,32)28-13-12-21-6-4-5-7-23(21)16-28/h4-11,14-15H,12-13,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.581 g/mol  logS: -7.15295  SlogP: 4.66493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396514  Sterimol/B1: 3.69439  Sterimol/B2: 3.91069  Sterimol/B3: 4.61799
  Sterimol/B4: 5.85019  Sterimol/L: 24.095 
 
 Surface and Volume Properties
  Accessible surface: 780.618  Positive charged surface: 435.222  Negative charged surface: 345.396  Volume: 450.5
  Hydrophobic surface: 663.049  Hydrophilic surface: 117.569
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.