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ASINEX-ZINC01771808

 MMsINC code: MMs00256695
Type: Neutral
Formula: C6H13NO4S
SMILES:   S1(=O)(=O)CC(NCCO)C(O)C1
InChI:   InChI=1/C6H13NO4S/c8-2-1-7-5-3-12(10,11)4-6(5)9/h5-9H,1-4H2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=32.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: 0.78759  SlogP: -2.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126766  Sterimol/B1: 2.58003  Sterimol/B2: 2.78823  Sterimol/B3: 3.4588
  Sterimol/B4: 5.54934  Sterimol/L: 10.8072 
 
 Surface and Volume Properties
  Accessible surface: 371.938  Positive charged surface: 248.222  Negative charged surface: 123.716  Volume: 164.75
  Hydrophobic surface: 186.718  Hydrophilic surface: 185.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.