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PUBCHEM-ZINC06184887

 MMsINC code: MMs03585877
Type: Ionized
Formula: C4H9O5S2-
SMILES:   S(=O)(=O)([O-])CC(O)C(O)CS
InChI:   InChI=1/C4H10O5S2/c5-3(1-10)4(6)2-11(7,8)9/h3-6,10H,1-2H2,(H,7,8,9)/p-1/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.243 g/mol  logS: -0.26599  SlogP: -1.8168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115254  Sterimol/B1: 2.65102  Sterimol/B2: 2.87834  Sterimol/B3: 3.33986
  Sterimol/B4: 3.72948  Sterimol/L: 11.8163 
 
 Surface and Volume Properties
  Accessible surface: 343.957  Positive charged surface: 156.276  Negative charged surface: 187.681  Volume: 147
  Hydrophobic surface: 123.778  Hydrophilic surface: 220.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03585876
PUBCHEM-ZINC06184887