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PUBCHEM-ZINC03650138

 MMsINC code: MMs03033726
Type: Neutral
Formula: C6H11NO5S2
SMILES:   S(SCC(O)C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=35.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.288 g/mol  logS: -1.16672  SlogP: -0.7748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0710661  Sterimol/B1: 3.13231  Sterimol/B2: 3.4901  Sterimol/B3: 3.92436
  Sterimol/B4: 4.25295  Sterimol/L: 13.4723 
 
 Surface and Volume Properties
  Accessible surface: 416.78  Positive charged surface: 228.961  Negative charged surface: 187.818  Volume: 190.25
  Hydrophobic surface: 85.3894  Hydrophilic surface: 331.3906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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


MMs03033727
PUBCHEM-ZINC03650138