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ASINEX-ZINC03035136

 MMsINC code: MMs00283943
Type: Neutral
Formula: C7H13NO5S
SMILES:   S1(=O)(=O)CC(NCCC(O)=O)C(O)C1
InChI:   InChI=1/C7H13NO5S/c9-6-4-14(12,13)3-5(6)8-2-1-7(10)11/h5-6,8-9H,1-4H2,(H,10,11)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=18.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.249 g/mol  logS: 0.70729  SlogP: -1.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901223  Sterimol/B1: 2.6656  Sterimol/B2: 2.81781  Sterimol/B3: 3.84016
  Sterimol/B4: 5.61193  Sterimol/L: 12.9255 
 
 Surface and Volume Properties
  Accessible surface: 405.566  Positive charged surface: 245.069  Negative charged surface: 160.498  Volume: 180.875
  Hydrophobic surface: 169.797  Hydrophilic surface: 235.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00283944
ASINEX-ZINC03035136