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NCID-ZINC01671044

 MMsINC code: MMs02307039
Type: Neutral
Formula: C6H14N2O6S2
SMILES:   S(O)(=O)(=O)CN1CCN(CC1)CS(O)(=O)=O
InChI:   InChI=1/C6H14N2O6S2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-6H2,(H,9,10,11)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=83.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.318 g/mol  logS: 1.01274  SlogP: -2.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784218  Sterimol/B1: 2.36739  Sterimol/B2: 3.17704  Sterimol/B3: 3.87388
  Sterimol/B4: 5.41653  Sterimol/L: 14.4515 
 
 Surface and Volume Properties
  Accessible surface: 431.958  Positive charged surface: 255.99  Negative charged surface: 175.968  Volume: 201.375
  Hydrophobic surface: 182.011  Hydrophilic surface: 249.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02307040
NCID-ZINC01671044