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PUBCHEM-ZINC05138598

 MMsINC code: MMs03210596
Type: Neutral
Formula: C9H18O2S2
SMILES:   SC(CCCCC(OC)=O)CCS
InChI:   InChI=1/C9H18O2S2/c1-11-9(10)5-3-2-4-8(13)6-7-12/h8,12-13H,2-7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=19.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.373 g/mol  logS: -2.66463  SlogP: 2.3381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408325  Sterimol/B1: 3.00832  Sterimol/B2: 3.01809  Sterimol/B3: 3.24224
  Sterimol/B4: 4.28017  Sterimol/L: 17.2582 
 
 Surface and Volume Properties
  Accessible surface: 473.624  Positive charged surface: 329.134  Negative charged surface: 144.49  Volume: 217.375
  Hydrophobic surface: 333.902  Hydrophilic surface: 139.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.