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IFLAB-ZINC02689729

 MMsINC code: MMs01993744
Type: Neutral
Formula: C25H24N2O2S2
SMILES:   S(=O)(=O)(\C(=C(\SCc1ccc(cc1)C)/Nc1cc(cc(c1)C)C)\C#N)c1ccccc
1
InChI:   InChI=1/C25H24N2O2S2/c1-18-9-11-21(12-10-18)17-30-25(27-22-14-19(2)13-20(3)15-22)24(16-26)31(28,29)23-7-5-4-6-8-23/h4-15,27H,17H2,1-3H3/b25-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.611 g/mol  logS: -8.36816  SlogP: 6.39014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162655  Sterimol/B1: 2.48468  Sterimol/B2: 4.02891  Sterimol/B3: 5.06957
  Sterimol/B4: 12.6044  Sterimol/L: 16.9415 
 
 Surface and Volume Properties
  Accessible surface: 751.707  Positive charged surface: 398.672  Negative charged surface: 353.035  Volume: 432.625
  Hydrophobic surface: 624.337  Hydrophilic surface: 127.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.