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ASINEX-ZINC00802368

 MMsINC code: MMs00170783
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCc2ncccc2)cc1
InChI:   InChI=1/C22H23N3O4S/c1-17(18-7-3-2-4-8-18)25-30(27,28)21-12-10-20(11-13-21)29-16-22(26)24-15-19-9-5-6-14-23-19/h2-14,17,25H,15-16H2,1H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.2036  SlogP: 3.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037912  Sterimol/B1: 2.56135  Sterimol/B2: 4.87359  Sterimol/B3: 5.35358
  Sterimol/B4: 5.89057  Sterimol/L: 21.4728 
 
 Surface and Volume Properties
  Accessible surface: 725.863  Positive charged surface: 419.522  Negative charged surface: 306.341  Volume: 396.25
  Hydrophobic surface: 557.181  Hydrophilic surface: 168.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.