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PUBCHEM-ZINC05426063

 MMsINC code: MMs03266809
Type: Neutral
Formula: C8H16N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)CCC(N)C(O)=O
InChI:   InChI=1/C8H16N2O5S/c9-7(8(11)12)1-6-16(13,14)10-2-4-15-5-3-10/h7H,1-6,9H2,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.291 g/mol  logS: 0.34497  SlogP: -1.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127075  Sterimol/B1: 2.98527  Sterimol/B2: 3.28029  Sterimol/B3: 4.5271
  Sterimol/B4: 4.82182  Sterimol/L: 12.874 
 
 Surface and Volume Properties
  Accessible surface: 437.608  Positive charged surface: 309.406  Negative charged surface: 128.202  Volume: 211.5
  Hydrophobic surface: 225.604  Hydrophilic surface: 212.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.