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PUBCHEM-ZINC03216607

 MMsINC code: MMs03008242
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cccnc1)C)-c1ccccc1
InChI:   InChI=1/C18H14N4OS/c1-12-15-10-16(17(23)20-13-6-5-9-19-11-13)24-18(15)22(21-12)14-7-3-2-4-8-14/h2-11H,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.98188  SlogP: 4.04272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184925  Sterimol/B1: 1.969  Sterimol/B2: 2.54161  Sterimol/B3: 3.24925
  Sterimol/B4: 9.42005  Sterimol/L: 17.8774 
 
 Surface and Volume Properties
  Accessible surface: 577.227  Positive charged surface: 322.367  Negative charged surface: 249.183  Volume: 306.625
  Hydrophobic surface: 509.519  Hydrophilic surface: 67.708
 
 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.