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PUBCHEM-ZINC05113079

 MMsINC code: MMs03201459
Type: Neutral
Formula: C18H36O5S
SMILES:   S(O)(=O)(=O)CCCCCCCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C18H36O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)

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Potential Energy
Epot(MMFF94)=-10.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.547 g/mol  logS: -6.2768  SlogP: 4.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928842  Sterimol/B1: 2.12861  Sterimol/B2: 3.04669  Sterimol/B3: 3.04746
  Sterimol/B4: 3.83675  Sterimol/L: 29.3227 
 
 Surface and Volume Properties
  Accessible surface: 747.752  Positive charged surface: 542.633  Negative charged surface: 205.12  Volume: 368.75
  Hydrophobic surface: 524.969  Hydrophilic surface: 222.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03201460
PUBCHEM-ZINC05113079