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ENAMINE-ZINC06582394

 MMsINC code: MMs01677157
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1cc(C(=O)Nc2ccccc2C(=O)C)c(cc1)C
InChI:   InChI=1/C22H26N2O4S/c1-15-11-12-18(29(27,28)24-13-7-6-8-16(24)2)14-20(15)22(26)23-21-10-5-4-9-19(21)17(3)25/h4-5,9-12,14,16H,6-8,13H2,1-3H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.13598  SlogP: 4.01302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086337  Sterimol/B1: 2.35305  Sterimol/B2: 3.82937  Sterimol/B3: 4.2905
  Sterimol/B4: 9.67642  Sterimol/L: 16.9827 
 
 Surface and Volume Properties
  Accessible surface: 652.23  Positive charged surface: 406.666  Negative charged surface: 245.564  Volume: 385.375
  Hydrophobic surface: 550.204  Hydrophilic surface: 102.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.