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PUBCHEM-ZINC05972927

 MMsINC code: MMs03468442
Type: Neutral
Formula: C15H18O4S
SMILES:   S(=O)(=O)(CC#CCCCC)c1ccccc1OC(=O)C
InChI:   InChI=1/C15H18O4S/c1-3-4-5-6-9-12-20(17,18)15-11-8-7-10-14(15)19-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=52.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.371 g/mol  logS: -4.6738  SlogP: 2.57921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507484  Sterimol/B1: 2.19721  Sterimol/B2: 4.45212  Sterimol/B3: 4.47184
  Sterimol/B4: 5.90761  Sterimol/L: 17.4433 
 
 Surface and Volume Properties
  Accessible surface: 562.702  Positive charged surface: 340.768  Negative charged surface: 221.934  Volume: 281.75
  Hydrophobic surface: 433.448  Hydrophilic surface: 129.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.