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CHEMBRIDGE-ZINC01116281

 MMsINC code: MMs00663368
Type: Neutral
Formula: C22H22N2O2S2
SMILES:   s1cc(-c2cc(ccc2C)C)c(C(=O)N)c1NC(=O)c1c2CCCCc2sc1
InChI:   InChI=1/C22H22N2O2S2/c1-12-7-8-13(2)15(9-12)16-10-28-22(19(16)20(23)25)24-21(26)17-11-27-18-6-4-3-5-14(17)18/h7-11H,3-6H2,1-2H3,(H2,23,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -7.68878  SlogP: 5.32338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602501  Sterimol/B1: 2.43813  Sterimol/B2: 2.51837  Sterimol/B3: 6.1585
  Sterimol/B4: 6.23786  Sterimol/L: 19.376 
 
 Surface and Volume Properties
  Accessible surface: 661.36  Positive charged surface: 392.347  Negative charged surface: 269.013  Volume: 381.625
  Hydrophobic surface: 558.179  Hydrophilic surface: 103.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.