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ENAMINE-ZINC03348218

 MMsINC code: MMs01387722
Type: Neutral
Formula: C21H19N5O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1nc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C21H19N5O2S/c22-29(27,28)17-9-7-15(8-10-17)11-13-24-21-18-5-1-2-6-19(18)25-20(26-21)16-4-3-12-23-14-16/h1-10,12,14H,11,13H2,(H2,22,27,28)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -5.72564  SlogP: 2.99377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324723  Sterimol/B1: 2.56488  Sterimol/B2: 3.60842  Sterimol/B3: 3.62861
  Sterimol/B4: 11.4938  Sterimol/L: 18.2912 
 
 Surface and Volume Properties
  Accessible surface: 678.733  Positive charged surface: 394.408  Negative charged surface: 273.254  Volume: 368.625
  Hydrophobic surface: 489.371  Hydrophilic surface: 189.362
 
 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


MMs01387723
ENAMINE-ZINC03348218