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MAYBRIDGE-ZINC00131554

MMsINC code: MMs02137425

Type: Neutral
Formula: C18H12N4OS
SMILES:   s1cc(nc1-c1ccccc1)C(=O)Nc1cc2nccnc2cc1
InChI:   InChI=1/C18H12N4OS/c23-17(16-11-24-18(22-16)12-4-2-1-3-5-12)21-13-6-7-14-15(10-13)20-9-8-19-14/h1-11H,(H,21,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.387 g/mol  logS: -4.36228  SlogP: 4.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100155  Sterimol/B1: 2.56167  Sterimol/B2: 2.89352  Sterimol/B3: 2.98867
  Sterimol/B4: 7.26806  Sterimol/L: 18.6579 
 
 Surface and Volume Properties
  Accessible surface: 577.925  Positive charged surface: 325.085  Negative charged surface: 252.84  Volume: 302.5
  Hydrophobic surface: 478.219  Hydrophilic surface: 99.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.