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ENAMINE-ZINC03374033

 MMsINC code: MMs01403313
Type: Neutral
Formula: C27H27NO5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(Oc1ccc(cc1C)-c1ccc(cc1)C
)=O
InChI:   InChI=1/C27H27NO5S/c1-20-3-8-23(9-4-20)24-10-13-26(21(2)19-24)33-27(29)14-7-22-5-11-25(12-6-22)34(30,31)28-15-17-32-18-16-28/h3-14,19H,15-18H2,1-2H3/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.581 g/mol  logS: -7.27057  SlogP: 4.61014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254863  Sterimol/B1: 3.47343  Sterimol/B2: 4.17149  Sterimol/B3: 4.21447
  Sterimol/B4: 4.54625  Sterimol/L: 25.4644 
 
 Surface and Volume Properties
  Accessible surface: 789.144  Positive charged surface: 448.204  Negative charged surface: 330.558  Volume: 450.75
  Hydrophobic surface: 692.433  Hydrophilic surface: 96.711
 
 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.