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CHEMSTAR-ZINC04503274

 MMsINC code: MMs01112899
Type: Neutral
Formula: C22H17N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1
InChI:   InChI=1/C22H17N3O3S/c26-22-21(18-6-2-3-7-19(18)24-22)23-16-9-11-17(12-10-16)29(27,28)25-14-13-15-5-1-4-8-20(15)25/h1-12H,13-14H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -5.88064  SlogP: 3.51087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144473  Sterimol/B1: 2.779  Sterimol/B2: 3.46693  Sterimol/B3: 5.1293
  Sterimol/B4: 8.15967  Sterimol/L: 14.5769 
 
 Surface and Volume Properties
  Accessible surface: 596.363  Positive charged surface: 326.444  Negative charged surface: 269.919  Volume: 359
  Hydrophobic surface: 442.863  Hydrophilic surface: 153.5
 
 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.