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IBS-ZINC02305155

 MMsINC code: MMs01828248
Type: Ionized
Formula: C7H13O4S2-
SMILES:   S(=O)(=O)(CCSC(C(=O)[O-])C)CC
InChI:   InChI=1/C7H14O4S2/c1-3-13(10,11)5-4-12-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=22.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.309 g/mol  logS: -1.6043  SlogP: -0.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534676  Sterimol/B1: 3.07826  Sterimol/B2: 3.37743  Sterimol/B3: 3.45124
  Sterimol/B4: 4.14515  Sterimol/L: 14.2635 
 
 Surface and Volume Properties
  Accessible surface: 422.972  Positive charged surface: 217.99  Negative charged surface: 204.982  Volume: 192.5
  Hydrophobic surface: 208.644  Hydrophilic surface: 214.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01828247
IBS-ZINC02305155