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PUBCHEM-ZINC06855225

 MMsINC code: MMs03875039
Type: Neutral
Formula: C10H20N2O6S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)CCC(O)=O
InChI:   InChI=1/C10H20N2O6S/c13-9(8-19(16,17)18)7-12-5-3-11(4-6-12)2-1-10(14)15/h9,13H,1-8H2,(H,14,15)(H,16,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.344 g/mol  logS: 0.76907  SlogP: -2.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451647  Sterimol/B1: 2.44047  Sterimol/B2: 3.12016  Sterimol/B3: 3.61487
  Sterimol/B4: 5.17281  Sterimol/L: 18.1802 
 
 Surface and Volume Properties
  Accessible surface: 513.649  Positive charged surface: 350.854  Negative charged surface: 162.795  Volume: 252.875
  Hydrophobic surface: 255.246  Hydrophilic surface: 258.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03875040
PUBCHEM-ZINC06855225