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PUBCHEM-ZINC05131737

 MMsINC code: MMs03206607
Type: Neutral
Formula: C3H7NO5S3
SMILES:   S(SS(O)(=O)=O)CC(N)C(O)=O
InChI:   InChI=1/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.289 g/mol  logS: -1.50589  SlogP: -0.9832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910724  Sterimol/B1: 2.46005  Sterimol/B2: 3.35068  Sterimol/B3: 3.35158
  Sterimol/B4: 4.45908  Sterimol/L: 12.107 
 
 Surface and Volume Properties
  Accessible surface: 366.7  Positive charged surface: 166.966  Negative charged surface: 199.734  Volume: 160.25
  Hydrophobic surface: 76.0748  Hydrophilic surface: 290.6252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03206608
PUBCHEM-ZINC05131737