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IBS-ZINC05067200

 MMsINC code: MMs01920716
Type: Neutral
Formula: C11H12O7S2
SMILES:   s1c(C(OC)=O)c(O)c(C(OC)=O)c1SCC(OC)=O
InChI:   InChI=1/C11H12O7S2/c1-16-5(12)4-19-11-6(9(14)17-2)7(13)8(20-11)10(15)18-3/h13H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.342 g/mol  logS: -3.33389  SlogP: 1.292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287206  Sterimol/B1: 2.94574  Sterimol/B2: 3.24433  Sterimol/B3: 4.40818
  Sterimol/B4: 8.61768  Sterimol/L: 14.6491 
 
 Surface and Volume Properties
  Accessible surface: 543.09  Positive charged surface: 373.001  Negative charged surface: 170.088  Volume: 263
  Hydrophobic surface: 357.303  Hydrophilic surface: 185.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.