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PUBCHEM-ZINC03869601

 MMsINC code: MMs03078697
Type: Neutral
Formula: C8H16O2S2
SMILES:   SC(CCCCC(O)=O)CCS
InChI:   InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=9.58181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.346 g/mol  logS: -2.2523  SlogP: 2.2497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0545975  Sterimol/B1: 2.64944  Sterimol/B2: 3.46373  Sterimol/B3: 3.5277
  Sterimol/B4: 3.71742  Sterimol/L: 15.8034 
 
 Surface and Volume Properties
  Accessible surface: 434.326  Positive charged surface: 271.742  Negative charged surface: 162.584  Volume: 198.5
  Hydrophobic surface: 241.04  Hydrophilic surface: 193.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03078698
PUBCHEM-ZINC03869601