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CHEMBRIDGE-ZINC04758285

 MMsINC code: MMs00785958
Type: Neutral
Formula: C19H16N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1-c1ccccc1)C
InChI:   InChI=1/C19H16N4OS/c1-13-21-22-19(23(13)14-7-3-2-4-8-14)25-12-18(24)16-11-20-17-10-6-5-9-15(16)17/h2-11,20H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -5.70583  SlogP: 4.03202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024547  Sterimol/B1: 2.45068  Sterimol/B2: 3.28169  Sterimol/B3: 3.57849
  Sterimol/B4: 7.64432  Sterimol/L: 17.3412 
 
 Surface and Volume Properties
  Accessible surface: 604.728  Positive charged surface: 314.429  Negative charged surface: 285.004  Volume: 325.875
  Hydrophobic surface: 459.605  Hydrophilic surface: 145.123
 
 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.