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ASINEX-ZINC00203135

 MMsINC code: MMs00091579
Type: Neutral
Formula: C19H15N3OS
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C
InChI:   InChI=1/C19H15N3OS/c1-13-5-3-9-22-12-16(21-18(13)22)14-6-2-7-15(11-14)20-19(23)17-8-4-10-24-17/h2-12H,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.415 g/mol  logS: -4.80451  SlogP: 4.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138986  Sterimol/B1: 2.33761  Sterimol/B2: 2.58379  Sterimol/B3: 3.19252
  Sterimol/B4: 9.6251  Sterimol/L: 17.7154 
 
 Surface and Volume Properties
  Accessible surface: 592.833  Positive charged surface: 297.89  Negative charged surface: 294.943  Volume: 313.625
  Hydrophobic surface: 528.985  Hydrophilic surface: 63.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.