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PUBCHEM-ZINC03650137

 MMsINC code: MMs03033724
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)=39.4801 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: 0.0880724  Sterimol/B1: 2.71798  Sterimol/B2: 3.49435  Sterimol/B3: 3.60837
  Sterimol/B4: 4.33933  Sterimol/L: 13.3599 
 
 Surface and Volume Properties
  Accessible surface: 409.614  Positive charged surface: 230.07  Negative charged surface: 179.544  Volume: 191
  Hydrophobic surface: 94.2385  Hydrophilic surface: 315.3755
 
 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


MMs03033725
PUBCHEM-ZINC03650137