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NCID-ZINC01600680

 MMsINC code: MMs02253761
Type: Neutral
Formula: C12H24O4S
SMILES:   S(=O)(=O)(CCCCCCCCCCC(O)=O)C
InChI:   InChI=1/C12H24O4S/c1-17(15,16)11-9-7-5-3-2-4-6-8-10-12(13)14/h2-11H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.10296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.386 g/mol  logS: -2.76088  SlogP: 2.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193181  Sterimol/B1: 2.77637  Sterimol/B2: 3.03541  Sterimol/B3: 3.03627
  Sterimol/B4: 3.75842  Sterimol/L: 21.0204 
 
 Surface and Volume Properties
  Accessible surface: 557.017  Positive charged surface: 384.982  Negative charged surface: 172.035  Volume: 263
  Hydrophobic surface: 390.803  Hydrophilic surface: 166.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02253762
NCID-ZINC01600680