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ENAMINE-ZINC03272748

 MMsINC code: MMs01343509
Type: Neutral
Formula: C24H24N2O4S2
SMILES:   s1cc(-c2ccc(cc2)C(C)(C)C)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc
2
InChI:   InChI=1/C24H24N2O4S2/c1-5-30-23(27)20-18(15-10-12-16(13-11-15)24(2,3)4)14-31-22(20)25-21-17-8-6-7-9-19(17)32(28,29)26-21/h6-14H,5H2,1-4H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.598 g/mol  logS: -8.971  SlogP: 5.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439152  Sterimol/B1: 2.13912  Sterimol/B2: 2.51835  Sterimol/B3: 5.22531
  Sterimol/B4: 9.36151  Sterimol/L: 20.033 
 
 Surface and Volume Properties
  Accessible surface: 740.763  Positive charged surface: 390.568  Negative charged surface: 350.195  Volume: 424.875
  Hydrophobic surface: 542.946  Hydrophilic surface: 197.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.