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PUBCHEM-ZINC04529685

 MMsINC code: MMs03129188
Type: Ionized
Formula: C6H7NO4S2-2
SMILES:   S(C(=S)N(CC(=O)[O-])CC(=O)[O-])C
InChI:   InChI=1/C6H9NO4S2/c1-13-6(12)7(2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)/p-2

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Potential Energy
Epot(MMFF94)=61.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.257 g/mol  logS: -2.68944  SlogP: -2.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263109  Sterimol/B1: 2.9894  Sterimol/B2: 3.32542  Sterimol/B3: 4.87411
  Sterimol/B4: 6.11481  Sterimol/L: 10.2862 
 
 Surface and Volume Properties
  Accessible surface: 375.965  Positive charged surface: 134.256  Negative charged surface: 241.709  Volume: 177.125
  Hydrophobic surface: 119.226  Hydrophilic surface: 256.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03129187
PUBCHEM-ZINC04529685