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ASINEX-ZINC04892029

 MMsINC code: MMs00396205
Type: Neutral
Formula: C22H26N2O3S
SMILES:   s1cccc1\C=C(\NC(=O)c1ccc(cc1)C(C)(C)C)/C(=O)N1CCOCC1
InChI:   InChI=1/C22H26N2O3S/c1-22(2,3)17-8-6-16(7-9-17)20(25)23-19(15-18-5-4-14-28-18)21(26)24-10-12-27-13-11-24/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)/b19-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -6.05459  SlogP: 3.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107831  Sterimol/B1: 3.64103  Sterimol/B2: 5.18685  Sterimol/B3: 6.46921
  Sterimol/B4: 7.26557  Sterimol/L: 15.7344 
 
 Surface and Volume Properties
  Accessible surface: 666.739  Positive charged surface: 426.497  Negative charged surface: 240.242  Volume: 385.625
  Hydrophobic surface: 555.857  Hydrophilic surface: 110.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.