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PUBCHEM-ZINC06345149

 MMsINC code: MMs03678639
Type: Neutral
Formula: C14H11N3OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C14H11N3OS/c18-13(12-6-3-7-15-12)8-19-14-10-4-1-2-5-11(10)16-9-17-14/h1-7,9,15H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -4.16247  SlogP: 2.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314732  Sterimol/B1: 2.37239  Sterimol/B2: 2.3777  Sterimol/B3: 2.49944
  Sterimol/B4: 6.59721  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 485.616  Positive charged surface: 263.835  Negative charged surface: 216.245  Volume: 247
  Hydrophobic surface: 311.691  Hydrophilic surface: 173.925
 
 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.