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NCID-ZINC01669464

 MMsINC code: MMs02305542
Type: Neutral
Formula: C19H18O6S
SMILES:   S(=O)(=O)(c1ccc(OCC=C)cc1)c1ccc(OC(OCC=C)=O)cc1
InChI:   InChI=1/C19H18O6S/c1-3-13-23-15-5-9-17(10-6-15)26(21,22)18-11-7-16(8-12-18)25-19(20)24-14-4-2/h3-12H,1-2,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.413 g/mol  logS: -4.81525  SlogP: 3.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657136  Sterimol/B1: 2.33393  Sterimol/B2: 3.6285  Sterimol/B3: 4.76557
  Sterimol/B4: 8.90679  Sterimol/L: 20.0539 
 
 Surface and Volume Properties
  Accessible surface: 659.197  Positive charged surface: 341.195  Negative charged surface: 318.002  Volume: 341
  Hydrophobic surface: 419.747  Hydrophilic surface: 239.45
 
 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.