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NCID-ZINC01600676

 MMsINC code: MMs02253757
Type: Neutral
Formula: C12H24O2S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.46421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.388 g/mol  logS: -3.64159  SlogP: 3.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179627  Sterimol/B1: 2.37485  Sterimol/B2: 2.37589  Sterimol/B3: 3.09595
  Sterimol/B4: 3.36408  Sterimol/L: 21.0221 
 
 Surface and Volume Properties
  Accessible surface: 533.291  Positive charged surface: 391.496  Negative charged surface: 141.794  Volume: 250.625
  Hydrophobic surface: 395.239  Hydrophilic surface: 138.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02253758
NCID-ZINC01600676