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ASINEX-ZINC00827391

 MMsINC code: MMs00183686
Type: Neutral
Formula: C19H16N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1-c1ccccc1)-c1occc1
InChI:   InChI=1/C19H16N4O3S/c24-17(20-12-15-8-4-10-25-15)13-27-19-22-21-18(16-9-5-11-26-16)23(19)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -7.26954  SlogP: 3.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307902  Sterimol/B1: 2.41817  Sterimol/B2: 3.38225  Sterimol/B3: 3.54983
  Sterimol/B4: 8.85257  Sterimol/L: 19.5626 
 
 Surface and Volume Properties
  Accessible surface: 654.397  Positive charged surface: 341.222  Negative charged surface: 313.174  Volume: 345
  Hydrophobic surface: 520.419  Hydrophilic surface: 133.978
 
 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.