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PUBCHEM-ZINC05157671

 MMsINC code: MMs03214069
Type: Ionized
Formula: C15H29O3S-
SMILES:   S(=O)(=O)([O-])CCCCCCCCCCCCCC=C
InChI:   InChI=1/C15H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18/h2H,1,3-15H2,(H,16,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.02365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.46 g/mol  logS: -6.04163  SlogP: 4.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169949  Sterimol/B1: 2.41767  Sterimol/B2: 2.77176  Sterimol/B3: 2.98481
  Sterimol/B4: 3.6687  Sterimol/L: 24.047 
 
 Surface and Volume Properties
  Accessible surface: 635.268  Positive charged surface: 433.597  Negative charged surface: 201.671  Volume: 310.75
  Hydrophobic surface: 468.993  Hydrophilic surface: 166.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03214068
PUBCHEM-ZINC05157671