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ENAMINE-ZINC01760475

 MMsINC code: MMs01243995
Type: Neutral
Formula: C18H18O4S
SMILES:   S(=O)(=O)(c1ccc(OCC=C)cc1)c1ccc(OCC=C)cc1
InChI:   InChI=1/C18H18O4S/c1-3-13-21-15-5-9-17(10-6-15)23(19,20)18-11-7-16(8-12-18)22-14-4-2/h3-12H,1-2,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -4.44265  SlogP: 3.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688478  Sterimol/B1: 2.48429  Sterimol/B2: 3.96896  Sterimol/B3: 4.55332
  Sterimol/B4: 7.05197  Sterimol/L: 20.1068 
 
 Surface and Volume Properties
  Accessible surface: 606.96  Positive charged surface: 314.958  Negative charged surface: 292.003  Volume: 312.625
  Hydrophobic surface: 416.184  Hydrophilic surface: 190.776
 
 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.