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PUBCHEM-ZINC05298709

 MMsINC code: MMs03235385
Type: Ionized
Formula: C21H41O2S-
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)/p-1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=15.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.623 g/mol  logS: -8.73737  SlogP: 5.7898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0108282  Sterimol/B1: 2.11055  Sterimol/B2: 2.56538  Sterimol/B3: 4.01972
  Sterimol/B4: 6.38871  Sterimol/L: 28.8526 
 
 Surface and Volume Properties
  Accessible surface: 791.468  Positive charged surface: 580.221  Negative charged surface: 211.247  Volume: 407.875
  Hydrophobic surface: 629.182  Hydrophilic surface: 162.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03235384
PUBCHEM-ZINC05298709