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PUBCHEM-ZINC01768143

 MMsINC code: MMs02820372
Type: Neutral
Formula: C24H22O7S
SMILES:   S(C12Oc3c(C1(C)C(=O)C(C(=O)C)=C(O)C2)c(O)c(C)c(O)c3C(=O)C)c1
ccccc1
InChI:   InChI=1/C24H22O7S/c1-11-19(28)17(13(3)26)21-18(20(11)29)23(4)22(30)16(12(2)25)15(27)10-24(23,31-21)32-14-8-6-5-7-9-14/h5-9,27-29H,10H2,1-4H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.499 g/mol  logS: -5.20631  SlogP: 4.12142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234852  Sterimol/B1: 2.46073  Sterimol/B2: 3.08947  Sterimol/B3: 5.72882
  Sterimol/B4: 11.1261  Sterimol/L: 13.6823 
 
 Surface and Volume Properties
  Accessible surface: 651.292  Positive charged surface: 356.012  Negative charged surface: 295.28  Volume: 400.875
  Hydrophobic surface: 453.687  Hydrophilic surface: 197.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.