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ASINEX-ZINC03123996

 MMsINC code: MMs00286408
Type: Neutral
Formula: C7H13NO5S
SMILES:   S1(=O)(=O)CC(NCC(O)=O)C(OC)C1
InChI:   InChI=1/C7H13NO5S/c1-13-6-4-14(11,12)3-5(6)8-2-7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.249 g/mol  logS: 0.24403  SlogP: -1.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108898  Sterimol/B1: 2.34575  Sterimol/B2: 2.98801  Sterimol/B3: 3.02942
  Sterimol/B4: 7.36396  Sterimol/L: 11.6662 
 
 Surface and Volume Properties
  Accessible surface: 409.084  Positive charged surface: 263.158  Negative charged surface: 145.926  Volume: 182.625
  Hydrophobic surface: 211.229  Hydrophilic surface: 197.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00286409
ASINEX-ZINC03123996