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CHEMBRIDGE-ZINC01074807

 MMsINC code: MMs00658891
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC=C)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C22H22N4O2S/c1-3-12-26-20(14-23-21(28)18-11-7-8-16(2)13-18)24-25-22(26)29-15-19(27)17-9-5-4-6-10-17/h3-11,13H,1,12,14-15H2,2H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=73.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.31578  SlogP: 4.21032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605332  Sterimol/B1: 3.65108  Sterimol/B2: 4.15726  Sterimol/B3: 4.89138
  Sterimol/B4: 6.37172  Sterimol/L: 21.9312 
 
 Surface and Volume Properties
  Accessible surface: 713.35  Positive charged surface: 384.838  Negative charged surface: 328.512  Volume: 392.75
  Hydrophobic surface: 512.515  Hydrophilic surface: 200.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.