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PUBCHEM-ZINC02913540

 MMsINC code: MMs02958433
Type: Ionized
Formula: C8H17O5S3-
SMILES:   S(=O)(=O)(CCCCCC)CCSS(=O)(=O)[O-]
InChI:   InChI=1/C8H18O5S3/c1-2-3-4-5-7-15(9,10)8-6-14-16(11,12)13/h2-8H2,1H3,(H,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-13.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.417 g/mol  logS: -2.97222  SlogP: 1.1749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364476  Sterimol/B1: 3.07894  Sterimol/B2: 3.25593  Sterimol/B3: 3.91331
  Sterimol/B4: 4.29942  Sterimol/L: 17.3792 
 
 Surface and Volume Properties
  Accessible surface: 504.837  Positive charged surface: 259.223  Negative charged surface: 245.614  Volume: 238.5
  Hydrophobic surface: 269.5  Hydrophilic surface: 235.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02958432
PUBCHEM-ZINC02913540