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NCID-ZINC01593209

 MMsINC code: MMs02247530
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+

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Potential Energy
Epot(MMFF94)=65.5208 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: 0.0520987  Sterimol/B1: 3.43497  Sterimol/B2: 3.47174  Sterimol/B3: 3.86794
  Sterimol/B4: 4.05545  Sterimol/L: 14.4454 
 
 Surface and Volume Properties
  Accessible surface: 458.554  Positive charged surface: 238.529  Negative charged surface: 220.025  Volume: 215
  Hydrophobic surface: 76.5203  Hydrophilic surface: 382.0337
 
 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


MMs02247531
NCID-ZINC01593209