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PUBCHEM-ZINC06592190

 MMsINC code: MMs03810986
Type: Neutral
Formula: C8H17NO2S2
SMILES:   S(SCCCCC)CC(N)C(O)=O
InChI:   InChI=1/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.361 g/mol  logS: -2.93284  SlogP: 1.9699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0562504  Sterimol/B1: 2.56533  Sterimol/B2: 2.96994  Sterimol/B3: 4.26665
  Sterimol/B4: 4.64082  Sterimol/L: 15.0747 
 
 Surface and Volume Properties
  Accessible surface: 447.83  Positive charged surface: 301.079  Negative charged surface: 146.752  Volume: 211.875
  Hydrophobic surface: 231.794  Hydrophilic surface: 216.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.