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PUBCHEM-ZINC05298758

 MMsINC code: MMs03235405
Type: Neutral
Formula: C9H18O2S
SMILES:   SCCOC(=O)CCCCCC
InChI:   InChI=1/C9H18O2S/c1-2-3-4-5-6-9(10)11-7-8-12/h12H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.45577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.307 g/mol  logS: -3.25718  SlogP: 2.4298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248975  Sterimol/B1: 2.37521  Sterimol/B2: 2.37578  Sterimol/B3: 2.76451
  Sterimol/B4: 3.14258  Sterimol/L: 17.2908 
 
 Surface and Volume Properties
  Accessible surface: 452.73  Positive charged surface: 326.74  Negative charged surface: 125.991  Volume: 200.375
  Hydrophobic surface: 336.879  Hydrophilic surface: 115.851
 
 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.