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CHEMBRIDGE-ZINC02472258

 MMsINC code: MMs00709909
Type: Neutral
Formula: C18H16N2S4
SMILES:   s1c2c(nc1SCCCCSc1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C18H16N2S4/c1-3-9-15-13(7-1)19-17(23-15)21-11-5-6-12-22-18-20-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.604 g/mol  logS: -8.19926  SlogP: 6.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00394797  Sterimol/B1: 2.37397  Sterimol/B2: 2.37646  Sterimol/B3: 3.64695
  Sterimol/B4: 4.37616  Sterimol/L: 23.3885 
 
 Surface and Volume Properties
  Accessible surface: 664.123  Positive charged surface: 327.349  Negative charged surface: 336.774  Volume: 348.875
  Hydrophobic surface: 516.793  Hydrophilic surface: 147.33
 
 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.