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ASINEX-ZINC04935547

 MMsINC code: MMs00405461
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NCc1ccncc1)c1ccc(OC(C(=O)NC2CCCCC2)C)cc1
InChI:   InChI=1/C21H27N3O4S/c1-16(21(25)24-18-5-3-2-4-6-18)28-19-7-9-20(10-8-19)29(26,27)23-15-17-11-13-22-14-12-17/h7-14,16,18,23H,2-6,15H2,1H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.75392  SlogP: 3.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443084  Sterimol/B1: 2.28274  Sterimol/B2: 2.76391  Sterimol/B3: 5.2932
  Sterimol/B4: 7.78202  Sterimol/L: 20.93 
 
 Surface and Volume Properties
  Accessible surface: 714.439  Positive charged surface: 477.085  Negative charged surface: 237.354  Volume: 392.875
  Hydrophobic surface: 551.747  Hydrophilic surface: 162.692
 
 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.