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NCID-ZINC01615706

 MMsINC code: MMs02265319
Type: Neutral
Formula: C16H18O4S
SMILES:   S(Oc1cccc(OC)c1CCC)(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H18O4S/c1-3-8-14-15(19-2)11-7-12-16(14)20-21(17,18)13-9-5-4-6-10-13/h4-7,9-12H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.382 g/mol  logS: -4.7235  SlogP: 3.41537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377611  Sterimol/B1: 2.20248  Sterimol/B2: 2.3669  Sterimol/B3: 6.59752
  Sterimol/B4: 8.08183  Sterimol/L: 11.9572 
 
 Surface and Volume Properties
  Accessible surface: 502.493  Positive charged surface: 313.451  Negative charged surface: 189.042  Volume: 283.125
  Hydrophobic surface: 413.047  Hydrophilic surface: 89.446
 
 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.