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ASINEX-ZINC00882831

 MMsINC code: MMs00206702
Type: Neutral
Formula: C19H15N5OS
SMILES:   S(CC(=O)Nc1ccccc1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H15N5OS/c25-17(23-14-7-3-1-4-8-14)12-26-19-16-11-22-24(18(16)20-13-21-19)15-9-5-2-6-10-15/h1-11,13H,12H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.429 g/mol  logS: -6.38192  SlogP: 3.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0079495  Sterimol/B1: 2.74418  Sterimol/B2: 2.75778  Sterimol/B3: 3.47086
  Sterimol/B4: 5.14317  Sterimol/L: 21.5594 
 
 Surface and Volume Properties
  Accessible surface: 620.126  Positive charged surface: 373.601  Negative charged surface: 241.386  Volume: 334.75
  Hydrophobic surface: 486.85  Hydrophilic surface: 133.276
 
 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.