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ENAMINE-ZINC03416079

 MMsINC code: MMs01428910
Type: Neutral
Formula: C26H22O7S
SMILES:   S(Oc1ccccc1C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)(=O)(=O)c1cc(ccc1C)
C
InChI:   InChI=1/C26H22O7S/c1-16-9-11-20-19(14-25(27)32-23(20)12-16)15-31-26(28)21-6-4-5-7-22(21)33-34(29,30)24-13-17(2)8-10-18(24)3/h4-14H,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.521 g/mol  logS: -8.1623  SlogP: 4.53896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451162  Sterimol/B1: 3.72384  Sterimol/B2: 3.86135  Sterimol/B3: 4.24041
  Sterimol/B4: 7.61014  Sterimol/L: 20.4991 
 
 Surface and Volume Properties
  Accessible surface: 727.424  Positive charged surface: 382.872  Negative charged surface: 344.552  Volume: 426.25
  Hydrophobic surface: 588.687  Hydrophilic surface: 138.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.