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PUBCHEM-ZINC06379285

 MMsINC code: MMs03692531
Type: Neutral
Formula: C8H12O3S
SMILES:   S1C(CCC1=O)CCC(OC)=O
InChI:   InChI=1/C8H12O3S/c1-11-7(9)4-2-6-3-5-8(10)12-6/h6H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: -1.69412  SlogP: 1.3618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575913  Sterimol/B1: 2.56579  Sterimol/B2: 3.30377  Sterimol/B3: 3.44639
  Sterimol/B4: 3.73304  Sterimol/L: 13.1076 
 
 Surface and Volume Properties
  Accessible surface: 387.381  Positive charged surface: 260.459  Negative charged surface: 126.922  Volume: 173.25
  Hydrophobic surface: 257.484  Hydrophilic surface: 129.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.