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NCID-ZINC01593211

 MMsINC code: MMs02247532
Type: Neutral
Formula: C6H12N2O8S2
SMILES:   S(S(=O)(=O)CC(N)C(O)=O)(=O)(=O)CC(N)C(O)=O
InChI:   InChI=1/C6H12N2O8S2/c7-3(5(9)10)1-17(13,14)18(15,16)2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.3 g/mol  logS: 0.7008  SlogP: -3.4452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889123  Sterimol/B1: 2.98818  Sterimol/B2: 3.10483  Sterimol/B3: 3.36159
  Sterimol/B4: 3.6764  Sterimol/L: 14.4703 
 
 Surface and Volume Properties
  Accessible surface: 456.061  Positive charged surface: 230.324  Negative charged surface: 225.738  Volume: 214.75
  Hydrophobic surface: 76.1588  Hydrophilic surface: 379.9022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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


MMs02247533
NCID-ZINC01593211