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NCID-ZINC01642501

 MMsINC code: MMs02284311
Type: Neutral
Formula: C13H26O2S
SMILES:   S(CCCCCCCC(O)=O)CCCCC
InChI:   InChI=1/C13H26O2S/c1-2-3-8-11-16-12-9-6-4-5-7-10-13(14)15/h2-12H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.88478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.415 g/mol  logS: -3.65535  SlogP: 4.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142701  Sterimol/B1: 2.28349  Sterimol/B2: 2.37516  Sterimol/B3: 2.37578
  Sterimol/B4: 3.58474  Sterimol/L: 22.2829 
 
 Surface and Volume Properties
  Accessible surface: 564.869  Positive charged surface: 427.162  Negative charged surface: 137.708  Volume: 271.125
  Hydrophobic surface: 412.632  Hydrophilic surface: 152.237
 
 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


MMs02284312
NCID-ZINC01642501