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ASINEX-ZINC03865809

 MMsINC code: MMs00290781
Type: Neutral
Formula: C8H15NO4S
SMILES:   S1(=O)(=O)CC(N2CCOCC2)C(O)C1
InChI:   InChI=1/C8H15NO4S/c10-8-6-14(11,12)5-7(8)9-1-3-13-4-2-9/h7-8,10H,1-6H2/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: 0.16262  SlogP: -1.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11944  Sterimol/B1: 2.52183  Sterimol/B2: 2.57133  Sterimol/B3: 3.93702
  Sterimol/B4: 5.53472  Sterimol/L: 10.9574 
 
 Surface and Volume Properties
  Accessible surface: 386.16  Positive charged surface: 277.625  Negative charged surface: 108.535  Volume: 188.25
  Hydrophobic surface: 258.631  Hydrophilic surface: 127.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00290782
ASINEX-ZINC03865809