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MAYBRIDGE-ZINC00091282

 MMsINC code: MMs02130331
Type: Neutral
Formula: C16H10O6S
SMILES:   s1ccc(OC(=O)C2=Cc3c(OC2=O)cccc3)c1C(OC)=O
InChI:   InChI=1/C16H10O6S/c1-20-16(19)13-12(6-7-23-13)22-15(18)10-8-9-4-2-3-5-11(9)21-14(10)17/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.316 g/mol  logS: -5.10949  SlogP: 2.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583522  Sterimol/B1: 1.969  Sterimol/B2: 2.38723  Sterimol/B3: 2.7947
  Sterimol/B4: 8.24168  Sterimol/L: 16.4266 
 
 Surface and Volume Properties
  Accessible surface: 526.523  Positive charged surface: 286.597  Negative charged surface: 239.926  Volume: 275.75
  Hydrophobic surface: 417.772  Hydrophilic surface: 108.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.