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PUBCHEM-ZINC05857373

 MMsINC code: MMs03420431
Type: Neutral
Formula: C17H14N4OS
SMILES:   S\1C=2N(CN(CN=2)c2ccccc2)C(=O)/C/1=C/c1ncccc1
InChI:   InChI=1/C17H14N4OS/c22-16-15(10-13-6-4-5-9-18-13)23-17-19-11-20(12-21(16)17)14-7-2-1-3-8-14/h1-10H,11-12H2/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -3.25581  SlogP: 2.7891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016984  Sterimol/B1: 2.4433  Sterimol/B2: 3.02354  Sterimol/B3: 3.43591
  Sterimol/B4: 7.13816  Sterimol/L: 17.0294 
 
 Surface and Volume Properties
  Accessible surface: 550.416  Positive charged surface: 317.839  Negative charged surface: 232.577  Volume: 294
  Hydrophobic surface: 426.176  Hydrophilic surface: 124.24
 
 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.