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ASINEX-ZINC02906020

 MMsINC code: MMs00280870
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H24N2O3S/c1-19(21-13-7-3-8-14-21)24-23(26)18-25(17-20-11-5-2-6-12-20)29(27,28)22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.33402  SlogP: 4.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868461  Sterimol/B1: 3.80543  Sterimol/B2: 4.20807  Sterimol/B3: 5.84678
  Sterimol/B4: 8.24489  Sterimol/L: 16.6074 
 
 Surface and Volume Properties
  Accessible surface: 664.978  Positive charged surface: 364.902  Negative charged surface: 300.077  Volume: 395
  Hydrophobic surface: 572.667  Hydrophilic surface: 92.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.