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NCID-ZINC04352969

 MMsINC code: MMs02383433
Type: Neutral
Formula: C12H24O2S
SMILES:   SCCCCCCCCCCC(OC)=O
InChI:   InChI=1/C12H24O2S/c1-14-12(13)10-8-6-4-2-3-5-7-9-11-15/h15H,2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.22309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.388 g/mol  logS: -4.0505  SlogP: 3.6001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180224  Sterimol/B1: 2.37493  Sterimol/B2: 2.37604  Sterimol/B3: 2.68284
  Sterimol/B4: 3.21733  Sterimol/L: 21.0204 
 
 Surface and Volume Properties
  Accessible surface: 548.361  Positive charged surface: 426.674  Negative charged surface: 121.687  Volume: 253.75
  Hydrophobic surface: 448.45  Hydrophilic surface: 99.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.