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PUBCHEM-ZINC02042969

 MMsINC code: MMs02863862
Type: Neutral
Formula: C6H10O4S
SMILES:   S(C(CC(O)=O)C(O)=O)CC
InChI:   InChI=1/C6H10O4S/c1-2-11-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.88693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.208 g/mol  logS: -0.78323  SlogP: 0.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104907  Sterimol/B1: 2.51137  Sterimol/B2: 2.81279  Sterimol/B3: 3.37523
  Sterimol/B4: 5.85304  Sterimol/L: 11.0893 
 
 Surface and Volume Properties
  Accessible surface: 359.937  Positive charged surface: 221.081  Negative charged surface: 138.856  Volume: 154
  Hydrophobic surface: 141.638  Hydrophilic surface: 218.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02863863
PUBCHEM-ZINC02042969