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ASINEX-ZINC00049530

 MMsINC code: MMs00064732
Type: Neutral
Formula: C19H12N4OS
SMILES:   S\1c2n(c3c(n2)cccc3)C(=O)/C/1=C/c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C19H12N4OS/c24-18-16(25-19-21-14-8-4-5-9-15(14)23(18)19)10-13-11-20-22-17(13)12-6-2-1-3-7-12/h1-11H,(H,20,22)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.398 g/mol  logS: -6.43266  SlogP: 4.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850643  Sterimol/B1: 2.41445  Sterimol/B2: 2.5916  Sterimol/B3: 2.61449
  Sterimol/B4: 8.06361  Sterimol/L: 17.9285 
 
 Surface and Volume Properties
  Accessible surface: 569.202  Positive charged surface: 274.745  Negative charged surface: 294.457  Volume: 309.125
  Hydrophobic surface: 405.059  Hydrophilic surface: 164.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.