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CHEMBRIDGE-ZINC01060999

 MMsINC code: MMs00655987
Type: Neutral
Formula: C23H22N2O2S
SMILES:   s1cc(-c2ccccc2)c(C(=O)N2CCCC2)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C23H22N2O2S/c26-20(15-17-9-3-1-4-10-17)24-22-21(23(27)25-13-7-8-14-25)19(16-28-22)18-11-5-2-6-12-18/h1-6,9-12,16H,7-8,13-15H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -6.40025  SlogP: 4.83227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874701  Sterimol/B1: 3.25027  Sterimol/B2: 4.29862  Sterimol/B3: 4.56526
  Sterimol/B4: 6.73577  Sterimol/L: 18.5679 
 
 Surface and Volume Properties
  Accessible surface: 665.527  Positive charged surface: 398.825  Negative charged surface: 266.702  Volume: 377.25
  Hydrophobic surface: 618.287  Hydrophilic surface: 47.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.