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PUBCHEM-ZINC00828972

 MMsINC code: MMs02739033
Type: Neutral
Formula: C16H12N2S4
SMILES:   S1c2c(N(CCSc3sc4c(n3)cccc4)C1=S)cccc2
InChI:   InChI=1/C16H12N2S4/c19-16-18(12-6-2-4-8-14(12)22-16)9-10-20-15-17-11-5-1-3-7-13(11)21-15/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.55 g/mol  logS: -7.68596  SlogP: 5.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771286  Sterimol/B1: 3.4858  Sterimol/B2: 3.91272  Sterimol/B3: 4.56664
  Sterimol/B4: 6.2746  Sterimol/L: 16.6698 
 
 Surface and Volume Properties
  Accessible surface: 577.91  Positive charged surface: 237.887  Negative charged surface: 340.023  Volume: 310.125
  Hydrophobic surface: 390.266  Hydrophilic surface: 187.644
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.