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PUBCHEM-ZINC06246024

 MMsINC code: MMs03635726
Type: Neutral
Formula: C29H30N2O4S
SMILES:   S(CC(OC1CCCCC1)=O)c1nc(cc(-c2cc(OC)c(OC)cc2)c1C#N)-c1ccc(cc1
)C
InChI:   InChI=1/C29H30N2O4S/c1-19-9-11-20(12-10-19)25-16-23(21-13-14-26(33-2)27(15-21)34-3)24(17-30)29(31-25)36-18-28(32)35-22-7-5-4-6-8-22/h9-16,22H,4-8,18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.635 g/mol  logS: -9.08588  SlogP: 6.5809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0394486  Sterimol/B1: 2.01554  Sterimol/B2: 2.8514  Sterimol/B3: 5.20603
  Sterimol/B4: 13.1496  Sterimol/L: 22.0907 
 
 Surface and Volume Properties
  Accessible surface: 847.427  Positive charged surface: 562.62  Negative charged surface: 276.032  Volume: 490.375
  Hydrophobic surface: 700.245  Hydrophilic surface: 147.182
 
 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: 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.