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ENAMINE-ZINC05264334

 MMsINC code: MMs01605084
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S(=O)(=O)(\C(=C\c1ccc(cc1)C(C)(C)C)\c1[nH]c2c(n1)cccc2)c1ccc
cc1
InChI:   InChI=1/C25H24N2O2S/c1-25(2,3)19-15-13-18(14-16-19)17-23(30(28,29)20-9-5-4-6-10-20)24-26-21-11-7-8-12-22(21)27-24/h4-17H,1-3H3,(H,26,27)/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -7.90384  SlogP: 5.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115522  Sterimol/B1: 2.89387  Sterimol/B2: 5.65851  Sterimol/B3: 5.83221
  Sterimol/B4: 6.24813  Sterimol/L: 16.4108 
 
 Surface and Volume Properties
  Accessible surface: 676.933  Positive charged surface: 372.749  Negative charged surface: 304.183  Volume: 400.25
  Hydrophobic surface: 551.099  Hydrophilic surface: 125.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.