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ASINEX-ZINC04159578

 MMsINC code: MMs00311732
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1(=O)(=O)CC(CC(=O)Nc2ccc(cc2)C)C(C1)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H26N2O4S/c1-15-3-7-19(8-4-15)23-21(25)11-17-13-29(27,28)14-18(17)12-22(26)24-20-9-5-16(2)6-10-20/h3-10,17-18H,11-14H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.70775  SlogP: 3.32164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331592  Sterimol/B1: 2.87724  Sterimol/B2: 3.082  Sterimol/B3: 4.36069
  Sterimol/B4: 7.70423  Sterimol/L: 22.0658 
 
 Surface and Volume Properties
  Accessible surface: 703.642  Positive charged surface: 418.152  Negative charged surface: 285.49  Volume: 385.625
  Hydrophobic surface: 561.378  Hydrophilic surface: 142.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.