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PUBCHEM-ZINC06020923

 MMsINC code: MMs03496097
Type: Neutral
Formula: C6H16N2O3S2
SMILES:   S(S(O)(=O)=O)CC(NCCCN)C
InChI:   InChI=1/C6H16N2O3S2/c1-6(8-4-2-3-7)5-12-13(9,10)11/h6,8H,2-5,7H2,1H3,(H,9,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.337 g/mol  logS: -0.70217  SlogP: -0.7164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102251  Sterimol/B1: 2.19482  Sterimol/B2: 2.4969  Sterimol/B3: 4.27899
  Sterimol/B4: 7.51308  Sterimol/L: 13.1269 
 
 Surface and Volume Properties
  Accessible surface: 433.574  Positive charged surface: 276.594  Negative charged surface: 156.98  Volume: 198.375
  Hydrophobic surface: 185.67  Hydrophilic surface: 247.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03496098
PUBCHEM-ZINC06020923