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CHEMDIV-ZINC02948264

 MMsINC code: MMs00896753
Type: Neutral
Formula: C22H21N5OS
SMILES:   S(Cc1cnn(c1-n1cccc1)-c1ccccc1)CC(=O)NCc1cccnc1
InChI:   InChI=1/C22H21N5OS/c28-21(24-14-18-7-6-10-23-13-18)17-29-16-19-15-25-27(20-8-2-1-3-9-20)22(19)26-11-4-5-12-26/h1-13,15H,14,16-17H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.51 g/mol  logS: -3.65891  SlogP: 4.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314265  Sterimol/B1: 2.49057  Sterimol/B2: 4.32695  Sterimol/B3: 4.62232
  Sterimol/B4: 5.85526  Sterimol/L: 21.8036 
 
 Surface and Volume Properties
  Accessible surface: 697.641  Positive charged surface: 442.639  Negative charged surface: 255.001  Volume: 388
  Hydrophobic surface: 564.269  Hydrophilic surface: 133.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.