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PUBCHEM-ZINC02900072

 MMsINC code: MMs02956287
Type: Neutral
Formula: C21H20N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)N\N=C\c1cccnc1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C21H20N4O4S/c1-29-19-11-9-18(10-12-19)25(30(27,28)20-7-3-2-4-8-20)16-21(26)24-23-15-17-6-5-13-22-14-17/h2-15H,16H2,1H3,(H,24,26)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.481 g/mol  logS: -4.09425  SlogP: 2.4358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603017  Sterimol/B1: 2.41721  Sterimol/B2: 4.07232  Sterimol/B3: 4.23434
  Sterimol/B4: 12.3255  Sterimol/L: 18.8103 
 
 Surface and Volume Properties
  Accessible surface: 696.706  Positive charged surface: 450.392  Negative charged surface: 246.314  Volume: 386.125
  Hydrophobic surface: 551.099  Hydrophilic surface: 145.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.