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MAYBRIDGE-ZINC04389335

 MMsINC code: MMs02173565
Type: Neutral
Formula: C23H16N2O3S
SMILES:   S(=O)(=O)(n1c2c(cc1\C=C/1\c3c(NC\1=O)cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C23H16N2O3S/c26-23-20(19-11-5-6-12-21(19)24-23)15-17-14-16-8-4-7-13-22(16)25(17)29(27,28)18-9-2-1-3-10-18/h1-15H,(H,24,26)/b20-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.458 g/mol  logS: -6.37646  SlogP: 4.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134674  Sterimol/B1: 2.34314  Sterimol/B2: 3.39926  Sterimol/B3: 4.64066
  Sterimol/B4: 9.76189  Sterimol/L: 15.5076 
 
 Surface and Volume Properties
  Accessible surface: 607.571  Positive charged surface: 313.787  Negative charged surface: 288.804  Volume: 358
  Hydrophobic surface: 519.138  Hydrophilic surface: 88.433
 
 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.