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PUBCHEM-ZINC02387122

 MMsINC code: MMs02886612
Type: Neutral
Formula: C4H9NO4S2
SMILES:   S(SCC(N)C(O)=O)(=O)(=O)C
InChI:   InChI=1/C4H9NO4S2/c1-11(8,9)10-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=33.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.251 g/mol  logS: -0.49271  SlogP: -0.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273664  Sterimol/B1: 2.28508  Sterimol/B2: 3.18819  Sterimol/B3: 4.21997
  Sterimol/B4: 5.00012  Sterimol/L: 10.6076 
 
 Surface and Volume Properties
  Accessible surface: 346.923  Positive charged surface: 168.4  Negative charged surface: 178.523  Volume: 149.625
  Hydrophobic surface: 97.57  Hydrophilic surface: 249.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.