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ASINEX-ZINC00790957

 MMsINC code: MMs00164847
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C22H23N3O4S/c1-16(2)17-6-10-19(11-7-17)29-15-22(26)24-18-8-12-20(13-9-18)30(27,28)25-21-5-3-4-14-23-21/h3-14,16H,15H2,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -5.65101  SlogP: 4.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276454  Sterimol/B1: 2.67037  Sterimol/B2: 4.4276  Sterimol/B3: 4.90047
  Sterimol/B4: 6.07782  Sterimol/L: 21.527 
 
 Surface and Volume Properties
  Accessible surface: 725.935  Positive charged surface: 429.427  Negative charged surface: 296.509  Volume: 393.125
  Hydrophobic surface: 535.99  Hydrophilic surface: 189.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.