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PUBCHEM-ZINC03075435

 MMsINC code: MMs02990034
Type: Ionized
Formula: C5H9O5S-
SMILES:   S(=O)(=O)([O-])C(C(OCC)=O)C
InChI:   InChI=1/C5H10O5S/c1-3-10-5(6)4(2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.27814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.188 g/mol  logS: -0.7452  SlogP: -0.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122875  Sterimol/B1: 2.47524  Sterimol/B2: 3.75507  Sterimol/B3: 3.81221
  Sterimol/B4: 4.04459  Sterimol/L: 10.6727 
 
 Surface and Volume Properties
  Accessible surface: 348.237  Positive charged surface: 182.109  Negative charged surface: 166.128  Volume: 144
  Hydrophobic surface: 172.361  Hydrophilic surface: 175.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02990033
PUBCHEM-ZINC03075435