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CHEMBRIDGE-ZINC04813701

 MMsINC code: MMs00790273
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1cccc1CNc1nc(nn1C(=O)CCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H20N4OS/c27-20(14-13-17-8-3-1-4-9-17)26-22(23-16-19-12-7-15-28-19)24-21(25-26)18-10-5-2-6-11-18/h1-12,15H,13-14,16H2,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=83.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -6.63442  SlogP: 5.15807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528112  Sterimol/B1: 3.6131  Sterimol/B2: 3.90784  Sterimol/B3: 6.76193
  Sterimol/B4: 9.551  Sterimol/L: 16.7431 
 
 Surface and Volume Properties
  Accessible surface: 709.866  Positive charged surface: 385.602  Negative charged surface: 324.264  Volume: 376.125
  Hydrophobic surface: 637.553  Hydrophilic surface: 72.313
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.