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ACROSORGANICS-ZINC04284464

 MMsINC code: MMs00018125
Type: Ionized
Formula: C4H8O8S2-2
SMILES:   S(=O)(=O)([O-])C(O)CCC(S(=O)(=O)[O-])O
InChI:   InChI=1/C4H10O8S2/c5-3(13(7,8)9)1-2-4(6)14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/p-2/t3-,4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.232 g/mol  logS: 0.4654  SlogP: -2.5062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103849  Sterimol/B1: 2.89164  Sterimol/B2: 3.35197  Sterimol/B3: 3.39083
  Sterimol/B4: 4.01994  Sterimol/L: 12.3888 
 
 Surface and Volume Properties
  Accessible surface: 377.692  Positive charged surface: 125.397  Negative charged surface: 252.295  Volume: 159.875
  Hydrophobic surface: 79.5073  Hydrophilic surface: 298.1847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 6  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:


MMs00018124
ACROSORGANICS-ZINC04284464