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NCID-ZINC01679023

 MMsINC code: MMs02313622
Type: Neutral
Formula: C8H16O4S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)CC)CC=C)CC
InChI:   InChI=1/C8H16O4S2/c1-4-7-8(13(9,10)5-2)14(11,12)6-3/h4,8H,1,5-7H2,2-3H3

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Potential Energy
Epot(MMFF94)=4.27539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.344 g/mol  logS: -1.03963  SlogP: 0.758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156965  Sterimol/B1: 2.3591  Sterimol/B2: 2.6559  Sterimol/B3: 3.90379
  Sterimol/B4: 7.73287  Sterimol/L: 11.4475 
 
 Surface and Volume Properties
  Accessible surface: 424.326  Positive charged surface: 233.827  Negative charged surface: 190.5  Volume: 208.625
  Hydrophobic surface: 243.427  Hydrophilic surface: 180.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.