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CHEMSTAR-ZINC04046392

 MMsINC code: MMs01089707
Type: Neutral
Formula: C34H24N2O5S
SMILES:   S(CC(Oc1ccc(OCc2ccccc2)cc1)=O)c1nc(cc(-c2cc3OCOc3cc2)c1C#N)-
c1ccccc1
InChI:   InChI=1/C34H24N2O5S/c35-19-29-28(25-11-16-31-32(17-25)40-22-39-31)18-30(24-9-5-2-6-10-24)36-34(29)42-21-33(37)41-27-14-12-26(13-15-27)38-20-23-7-3-1-4-8-23/h1-18H,20-22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.641 g/mol  logS: -10.5458  SlogP: 7.55908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159623  Sterimol/B1: 3.55249  Sterimol/B2: 3.70016  Sterimol/B3: 4.24765
  Sterimol/B4: 9.76757  Sterimol/L: 27.6025 
 
 Surface and Volume Properties
  Accessible surface: 937.411  Positive charged surface: 505.59  Negative charged surface: 421.522  Volume: 533
  Hydrophobic surface: 735.735  Hydrophilic surface: 201.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.