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ASINEX-ZINC00802417

 MMsINC code: MMs00170809
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCc2ccncc2)cc1
InChI:   InChI=1/C22H23N3O4S/c1-17(19-5-3-2-4-6-19)25-30(27,28)21-9-7-20(8-10-21)29-16-22(26)24-15-18-11-13-23-14-12-18/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)=63.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.05068  SlogP: 3.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379327  Sterimol/B1: 2.5676  Sterimol/B2: 4.73848  Sterimol/B3: 5.29994
  Sterimol/B4: 5.83712  Sterimol/L: 21.3499 
 
 Surface and Volume Properties
  Accessible surface: 721.651  Positive charged surface: 432.937  Negative charged surface: 288.714  Volume: 395.375
  Hydrophobic surface: 550.102  Hydrophilic surface: 171.549
 
 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.