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PUBCHEM-ZINC05785343

 MMsINC code: MMs03385231
Type: Neutral
Formula: C7H12O4S
SMILES:   S(C(CC(O)=O)C(O)=O)CCC
InChI:   InChI=1/C7H12O4S/c1-2-3-12-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.235 g/mol  logS: -0.985  SlogP: 1.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765321  Sterimol/B1: 2.88282  Sterimol/B2: 3.20582  Sterimol/B3: 3.69108
  Sterimol/B4: 5.26251  Sterimol/L: 12.2206 
 
 Surface and Volume Properties
  Accessible surface: 390.12  Positive charged surface: 248.08  Negative charged surface: 142.039  Volume: 171.75
  Hydrophobic surface: 171.499  Hydrophilic surface: 218.621
 
 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


MMs03385232
PUBCHEM-ZINC05785343