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ALFAAESAR-ZINC03132550

 MMsINC code: MMs00024256
Type: Ionized
Formula: C7H10O4S2-2
SMILES:   S(C(C(=O)[O-])C)CSC(C(=O)[O-])C
InChI:   InChI=1/C7H12O4S2/c1-4(6(8)9)12-3-13-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.285 g/mol  logS: -2.4468  SlogP: -1.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104719  Sterimol/B1: 2.42865  Sterimol/B2: 2.55329  Sterimol/B3: 3.68943
  Sterimol/B4: 4.85678  Sterimol/L: 12.3818 
 
 Surface and Volume Properties
  Accessible surface: 401.801  Positive charged surface: 184.419  Negative charged surface: 217.382  Volume: 187.125
  Hydrophobic surface: 143.095  Hydrophilic surface: 258.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00024255
ALFAAESAR-ZINC03132550