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NCID-ZINC01641889

 MMsINC code: MMs02283915
Type: Ionized
Formula: C13H25O2S-
SMILES:   S(CCCCCCCCCCC(=O)[O-])CC
InChI:   InChI=1/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.59961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.407 g/mol  logS: -4.22925  SlogP: 3.0003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161567  Sterimol/B1: 2.37431  Sterimol/B2: 2.38319  Sterimol/B3: 2.83129
  Sterimol/B4: 3.68127  Sterimol/L: 21.9215 
 
 Surface and Volume Properties
  Accessible surface: 573.648  Positive charged surface: 418.453  Negative charged surface: 155.194  Volume: 265.75
  Hydrophobic surface: 420.93  Hydrophilic surface: 152.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02283914
NCID-ZINC01641889