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PUBCHEM-ZINC02923623

 MMsINC code: MMs02960334
Type: Neutral
Formula: C18H22O4S
SMILES:   S(=O)(=O)(c1ccc(OCCC)cc1)c1ccc(OCCC)cc1
InChI:   InChI=1/C18H22O4S/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/h5-12H,3-4,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.436 g/mol  logS: -4.50815  SlogP: 4.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681985  Sterimol/B1: 2.1273  Sterimol/B2: 3.68373  Sterimol/B3: 5.09773
  Sterimol/B4: 7.67601  Sterimol/L: 19.43 
 
 Surface and Volume Properties
  Accessible surface: 628.722  Positive charged surface: 386.462  Negative charged surface: 242.26  Volume: 319.875
  Hydrophobic surface: 512.06  Hydrophilic surface: 116.662
 
 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.