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PUBCHEM-ZINC05298709

 MMsINC code: MMs03235384
Type: Neutral
Formula: C21H42O2S
SMILES:   SCCCCCCCCCCCCCCCCC(C(C)C)C(O)=O
InChI:   InChI=1/C21H42O2S/c1-19(2)20(21(22)23)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24/h19-20,24H,3-18H2,1-2H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=22.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.631 g/mol  logS: -8.47692  SlogP: 7.1245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109017  Sterimol/B1: 2.05246  Sterimol/B2: 2.77325  Sterimol/B3: 3.29226
  Sterimol/B4: 6.61096  Sterimol/L: 28.604 
 
 Surface and Volume Properties
  Accessible surface: 777.333  Positive charged surface: 605.704  Negative charged surface: 171.63  Volume: 408.125
  Hydrophobic surface: 609.603  Hydrophilic surface: 167.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03235385
PUBCHEM-ZINC05298709