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PUBCHEM-ZINC05829354

 MMsINC code: MMs03404510
Type: Neutral
Formula: C8H14N2O4S2-2
SMILES:   SCC([N-]CC[N-]C(C(O)=O)CS)C(O)=O
InChI:   InChI=1/C8H14N2O4S2/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14/h5-6,15-16H,1-4H2,(H,11,12)(H,13,14)/q-2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=128.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.342 g/mol  logS: -1.1418  SlogP: 0.4998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104047  Sterimol/B1: 3.48421  Sterimol/B2: 3.6667  Sterimol/B3: 3.77235
  Sterimol/B4: 4.32105  Sterimol/L: 13.3243 
 
 Surface and Volume Properties
  Accessible surface: 490.785  Positive charged surface: 290.049  Negative charged surface: 200.736  Volume: 224.5
  Hydrophobic surface: 212.302  Hydrophilic surface: 278.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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.