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CHEMBRIDGE-ZINC03002956

 MMsINC code: MMs00750939
Type: Neutral
Formula: C26H20N4O2S
SMILES:   S=C1N\C(=C/c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)\C(=O)N1c1ccccc1
InChI:   InChI=1/C26H20N4O2S/c1-32-22-14-12-18(13-15-22)24-19(17-29(28-24)20-8-4-2-5-9-20)16-23-25(31)30(26(33)27-23)21-10-6-3-7-11-21/h2-17H,1H3,(H,27,33)/b23-16-

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Potential Energy
Epot(MMFF94)=153.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.538 g/mol  logS: -8.03205  SlogP: 4.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355662  Sterimol/B1: 2.45628  Sterimol/B2: 3.05748  Sterimol/B3: 3.89089
  Sterimol/B4: 14.9544  Sterimol/L: 17.345 
 
 Surface and Volume Properties
  Accessible surface: 750.539  Positive charged surface: 386.209  Negative charged surface: 364.33  Volume: 424.875
  Hydrophobic surface: 599.926  Hydrophilic surface: 150.613
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.