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IBS-ZINC02358567

 MMsINC code: MMs01842552
Type: Neutral
Formula: C19H16N6O3S
SMILES:   S(=O)(=O)(Nc1nc2n(n1)C(=CC=N2)c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H16N6O3S/c1-13(26)21-15-7-9-16(10-8-15)29(27,28)24-18-22-19-20-12-11-17(25(19)23-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,21,26)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.442 g/mol  logS: -5.59711  SlogP: 2.45969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141997  Sterimol/B1: 2.46085  Sterimol/B2: 4.67219  Sterimol/B3: 5.42086
  Sterimol/B4: 8.2985  Sterimol/L: 18.4164 
 
 Surface and Volume Properties
  Accessible surface: 656.779  Positive charged surface: 365.715  Negative charged surface: 291.065  Volume: 353.75
  Hydrophobic surface: 437.715  Hydrophilic surface: 219.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.