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CHEMBRIDGE-ZINC01106312

 MMsINC code: MMs00660708
Type: Neutral
Formula: C22H21N3OS
SMILES:   S(CC(=O)Nc1ccccc1)c1nc(nc2c1CCCC2)-c1ccccc1
InChI:   InChI=1/C22H21N3OS/c26-20(23-17-11-5-2-6-12-17)15-27-22-18-13-7-8-14-19(18)24-21(25-22)16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -7.3913  SlogP: 4.75314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017579  Sterimol/B1: 2.56053  Sterimol/B2: 2.70404  Sterimol/B3: 3.20291
  Sterimol/B4: 11.6499  Sterimol/L: 17.4552 
 
 Surface and Volume Properties
  Accessible surface: 654.356  Positive charged surface: 393.432  Negative charged surface: 255.388  Volume: 365.25
  Hydrophobic surface: 565.549  Hydrophilic surface: 88.807
 
 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.