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PUBCHEM-ZINC02606240

 MMsINC code: MMs02905848
Type: Neutral
Formula: C19H22O9S
SMILES:   S(C1=C(C)C(=O)c2c(C1=O)c(O)c(C)c(C)c2O)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C19H22O9S/c1-5-6(2)12(22)10-9(11(5)21)13(23)7(3)18(15(10)25)29-19-17(27)16(26)14(24)8(4-20)28-19/h8,14,16-17,19-22,24,26-27H,4H2,1-3H3/t8-,14-,16+,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.442 g/mol  logS: -2.68283  SlogP: -0.09926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149072  Sterimol/B1: 3.748  Sterimol/B2: 5.02229  Sterimol/B3: 5.1164
  Sterimol/B4: 5.37169  Sterimol/L: 15.8219 
 
 Surface and Volume Properties
  Accessible surface: 627.173  Positive charged surface: 424.407  Negative charged surface: 202.766  Volume: 358.5
  Hydrophobic surface: 324.738  Hydrophilic surface: 302.435
 
 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.