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CHEMDIV-ZINC00047427

 MMsINC code: MMs00829884
Type: Neutral
Formula: C19H13N3OS
SMILES:   s1ccnc1N1C(=N\C(=C\c2ccccc2)\C1=O)c1ccccc1
InChI:   InChI=1/C19H13N3OS/c23-18-16(13-14-7-3-1-4-8-14)21-17(15-9-5-2-6-10-15)22(18)19-20-11-12-24-19/h1-13H/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.399 g/mol  logS: -5.69044  SlogP: 3.9776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391026  Sterimol/B1: 2.95549  Sterimol/B2: 2.98473  Sterimol/B3: 5.07493
  Sterimol/B4: 5.84977  Sterimol/L: 16.0766 
 
 Surface and Volume Properties
  Accessible surface: 551.729  Positive charged surface: 317.846  Negative charged surface: 233.883  Volume: 303.875
  Hydrophobic surface: 497.857  Hydrophilic surface: 53.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.