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PUBCHEM-ZINC06514457

 MMsINC code: MMs03777963
Type: Neutral
Formula: C22H14N2S2
SMILES:   s1c/2c(cc1)\C(=N/c1ccccc1)\c1sccc1\C\2=N\c1ccccc1
InChI:   InChI=1/C22H14N2S2/c1-3-7-15(8-4-1)23-19-17-11-13-26-22(17)20(18-12-14-25-21(18)19)24-16-9-5-2-6-10-16/h1-14H/b23-19+,24-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.5 g/mol  logS: -7.3356  SlogP: 6.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771096  Sterimol/B1: 3.57597  Sterimol/B2: 4.00201  Sterimol/B3: 5.22506
  Sterimol/B4: 5.38882  Sterimol/L: 16.8638 
 
 Surface and Volume Properties
  Accessible surface: 577.421  Positive charged surface: 267.229  Negative charged surface: 310.192  Volume: 337.625
  Hydrophobic surface: 555.336  Hydrophilic surface: 22.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.