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PUBCHEM-ZINC06174175

 MMsINC code: MMs03580327
Type: Neutral
Formula: C18H16N4S
SMILES:   S=C1NN=C(N1\N=C\C=C/c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C18H16N4S/c1-14-7-5-11-16(13-14)17-20-21-18(23)22(17)19-12-6-10-15-8-3-2-4-9-15/h2-13H,1H3,(H,21,23)/b10-6-,19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -6.04935  SlogP: 3.54592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150392  Sterimol/B1: 3.56007  Sterimol/B2: 3.68791  Sterimol/B3: 5.6728
  Sterimol/B4: 6.50153  Sterimol/L: 15.989 
 
 Surface and Volume Properties
  Accessible surface: 581.338  Positive charged surface: 293.479  Negative charged surface: 287.859  Volume: 310.375
  Hydrophobic surface: 436.899  Hydrophilic surface: 144.439
 
 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.