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PUBCHEM-ZINC02606249

 MMsINC code: MMs02905851
Type: Neutral
Formula: C16H16O9S
SMILES:   S(C1=CC(=O)c2c(C1=O)c(O)ccc2O)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C16H16O9S/c17-4-8-12(21)14(23)15(24)16(25-8)26-9-3-7(20)10-5(18)1-2-6(19)11(10)13(9)22/h1-3,8,12,14-19,21,23-24H,4H2/t8-,12-,14+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.361 g/mol  logS: -2.34494  SlogP: -1.1062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687761  Sterimol/B1: 3.21563  Sterimol/B2: 4.08902  Sterimol/B3: 4.22369
  Sterimol/B4: 5.66416  Sterimol/L: 15.775 
 
 Surface and Volume Properties
  Accessible surface: 557.561  Positive charged surface: 356.39  Negative charged surface: 201.172  Volume: 307.75
  Hydrophobic surface: 219.74  Hydrophilic surface: 337.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.