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ASINEX-ZINC04110721

 MMsINC code: MMs00304128
Type: Ionized
Formula: C4H7O6S2-
SMILES:   S(=O)(=O)([O-])C1CS(=O)(=O)CC1O
InChI:   InChI=1/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)/p-1/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=-9.53189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.226 g/mol  logS: 0.25992  SlogP: -2.3105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408841  Sterimol/B1: 2.7066  Sterimol/B2: 3.10564  Sterimol/B3: 3.61443
  Sterimol/B4: 4.87109  Sterimol/L: 9.18008 
 
 Surface and Volume Properties
  Accessible surface: 311.935  Positive charged surface: 117.564  Negative charged surface: 194.371  Volume: 138.875
  Hydrophobic surface: 112.72  Hydrophilic surface: 199.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs00304127
ASINEX-ZINC04110721