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ENAMINE-ZINC06561062

 MMsINC code: MMs01674667
Type: Neutral
Formula: C22H28N2O2S
SMILES:   S(CC(=O)NC(C)C)c1ccccc1C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C22H28N2O2S/c1-16(2)23-21(25)15-27-20-12-8-7-11-19(20)22(26)24-17(3)13-14-18-9-5-4-6-10-18/h4-12,16-17H,13-15H2,1-3H3,(H,23,25)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.73775  SlogP: 4.05437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578381  Sterimol/B1: 3.62862  Sterimol/B2: 3.88663  Sterimol/B3: 4.85721
  Sterimol/B4: 7.24821  Sterimol/L: 21.7043 
 
 Surface and Volume Properties
  Accessible surface: 721.682  Positive charged surface: 451.022  Negative charged surface: 270.66  Volume: 392.5
  Hydrophobic surface: 572.967  Hydrophilic surface: 148.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.