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ASINEX-ZINC03865809

 MMsINC code: MMs00290782
Type: Ionized
Formula: C8H16NO4S+
SMILES:   S1(=O)(=O)CC([NH+]2CCOCC2)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/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=53.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.285 g/mol  logS: 0.18701  SlogP: -2.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115528  Sterimol/B1: 2.55102  Sterimol/B2: 2.57527  Sterimol/B3: 3.66193
  Sterimol/B4: 5.48295  Sterimol/L: 10.8927 
 
 Surface and Volume Properties
  Accessible surface: 388.718  Positive charged surface: 281.962  Negative charged surface: 106.755  Volume: 192.875
  Hydrophobic surface: 246.664  Hydrophilic surface: 142.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00290781
ASINEX-ZINC03865809