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ENAMINE-ZINC03280493

 MMsINC code: MMs01347612
Type: Neutral
Formula: C25H27NO6S
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1cc(ccc1)C(OCC1=CC(Oc2c1ccc(c2)C)=O)
=O
InChI:   InChI=1/C25H27NO6S/c1-17-11-12-22-19(15-24(27)32-23(22)13-17)16-31-25(28)18-7-6-10-21(14-18)33(29,30)26(2)20-8-4-3-5-9-20/h6-7,10-15,20H,3-5,8-9,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -6.81528  SlogP: 4.10762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04476  Sterimol/B1: 3.32754  Sterimol/B2: 3.47199  Sterimol/B3: 5.56267
  Sterimol/B4: 6.94698  Sterimol/L: 22.6174 
 
 Surface and Volume Properties
  Accessible surface: 750.525  Positive charged surface: 442.492  Negative charged surface: 308.032  Volume: 431.875
  Hydrophobic surface: 588.296  Hydrophilic surface: 162.229
 
 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.