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NCID-ZINC01600676

 MMsINC code: MMs02253758
Type: Ionized
Formula: C12H23O2S-
SMILES:   S(CCCCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C12H24O2S/c1-15-11-9-7-5-3-2-4-6-8-10-12(13)14/h2-11H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.47231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.38 g/mol  logS: -3.90204  SlogP: 2.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191895  Sterimol/B1: 2.37675  Sterimol/B2: 2.38069  Sterimol/B3: 3.2392
  Sterimol/B4: 3.44821  Sterimol/L: 20.7519 
 
 Surface and Volume Properties
  Accessible surface: 529.502  Positive charged surface: 366.495  Negative charged surface: 163.007  Volume: 249
  Hydrophobic surface: 391.767  Hydrophilic surface: 137.735
 
 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:


MMs02253757
NCID-ZINC01600676