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PUBCHEM-ZINC01855949

 MMsINC code: MMs02828233
Type: Neutral
Formula: C16H26O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)C(CCCCC)CCCC
InChI:   InChI=1/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=23.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.447 g/mol  logS: -6.54585  SlogP: 4.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101374  Sterimol/B1: 3.56082  Sterimol/B2: 3.82294  Sterimol/B3: 3.96941
  Sterimol/B4: 8.76697  Sterimol/L: 15.7646 
 
 Surface and Volume Properties
  Accessible surface: 585.12  Positive charged surface: 384.352  Negative charged surface: 200.768  Volume: 302.375
  Hydrophobic surface: 418.372  Hydrophilic surface: 166.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02828234
PUBCHEM-ZINC01855949