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PUBCHEM-ZINC06089309

 MMsINC code: MMs03535200
Type: Neutral
Formula: C31H27N3O4S
SMILES:   S(CC(=O)N(CC(OCC)=O)c1ccccc1)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1
ccccc1
InChI:   InChI=1/C31H27N3O4S/c1-3-38-30(36)20-34(24-12-8-5-9-13-24)29(35)21-39-31-27(19-32)26(22-14-16-25(37-2)17-15-22)18-28(33-31)23-10-6-4-7-11-23/h4-18H,3,20-21H2,1-2H3

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Potential Energy
Epot(MMFF94)=158.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.64 g/mol  logS: -9.30809  SlogP: 5.98428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053453  Sterimol/B1: 2.4574  Sterimol/B2: 3.74374  Sterimol/B3: 5.67643
  Sterimol/B4: 10.2249  Sterimol/L: 21.6906 
 
 Surface and Volume Properties
  Accessible surface: 846.09  Positive charged surface: 481.686  Negative charged surface: 354.629  Volume: 516.375
  Hydrophobic surface: 658.269  Hydrophilic surface: 187.821
 
 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.