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ENAMINE-ZINC03328130

 MMsINC code: MMs01374754
Type: Neutral
Formula: C19H13N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C19H13N5OS/c25-16(13-9-20-14-7-3-1-5-11(13)14)10-26-19-22-18-17(23-24-19)12-6-2-4-8-15(12)21-18/h1-9,20H,10H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.413 g/mol  logS: -7.16273  SlogP: 3.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133332  Sterimol/B1: 2.37329  Sterimol/B2: 2.37683  Sterimol/B3: 2.90547
  Sterimol/B4: 5.51524  Sterimol/L: 20.9995 
 
 Surface and Volume Properties
  Accessible surface: 605.364  Positive charged surface: 301.178  Negative charged surface: 292.749  Volume: 323
  Hydrophobic surface: 403.595  Hydrophilic surface: 201.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.