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NCID-ZINC05855962

 MMsINC code: MMs02508752
Type: Ionized
Formula: C14H27O2S-
SMILES:   S(CCCCCCCCCCCC(=O)[O-])CC
InChI:   InChI=1/C14H28O2S/c1-2-17-13-11-9-7-5-3-4-6-8-10-12-14(15)16/h2-13H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.41214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.434 g/mol  logS: -4.74447  SlogP: 3.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143782  Sterimol/B1: 2.37505  Sterimol/B2: 2.37813  Sterimol/B3: 2.86268
  Sterimol/B4: 3.09067  Sterimol/L: 23.167 
 
 Surface and Volume Properties
  Accessible surface: 602.803  Positive charged surface: 435.725  Negative charged surface: 167.078  Volume: 285.25
  Hydrophobic surface: 451.443  Hydrophilic surface: 151.36
 
 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:


MMs02508751
NCID-ZINC05855962