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ASINEX-ZINC00802375

 MMsINC code: MMs00170786
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C22H23N3O4S/c1-17(19-7-3-2-4-8-19)25-30(27,28)21-11-9-20(10-12-21)29-16-22(26)24-15-18-6-5-13-23-14-18/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)=63.8527 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: 0.0357551  Sterimol/B1: 2.504  Sterimol/B2: 4.80339  Sterimol/B3: 5.31663
  Sterimol/B4: 5.85264  Sterimol/L: 21.4819 
 
 Surface and Volume Properties
  Accessible surface: 722.541  Positive charged surface: 429.597  Negative charged surface: 292.944  Volume: 395.625
  Hydrophobic surface: 552.212  Hydrophilic surface: 170.329
 
 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.