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CHEMSTAR-ZINC03160902

 MMsINC code: MMs01084980
Type: Neutral
Formula: C6H14O5S3
SMILES:   S(=O)(=O)(C(C)(C)C)CCSS(O)(=O)=O
InChI:   InChI=1/C6H14O5S3/c1-6(2,3)13(7,8)5-4-12-14(9,10)11/h4-5H2,1-3H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=-2.42382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.371 g/mol  logS: -1.80769  SlogP: 0.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159676  Sterimol/B1: 2.04854  Sterimol/B2: 3.81832  Sterimol/B3: 4.02196
  Sterimol/B4: 5.30671  Sterimol/L: 12.1976 
 
 Surface and Volume Properties
  Accessible surface: 413.123  Positive charged surface: 191.613  Negative charged surface: 221.509  Volume: 203.25
  Hydrophobic surface: 156.21  Hydrophilic surface: 256.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01084981
CHEMSTAR-ZINC03160902