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PUBCHEM-ZINC02727373

 MMsINC code: MMs02912510
Type: Neutral
Formula: C16H20N2S4
SMILES:   s1c2c(nc1SCSC(=S)N(C)C1CCCCC1)cccc2
InChI:   InChI=1/C16H20N2S4/c1-18(12-7-3-2-4-8-12)16(19)21-11-20-15-17-13-9-5-6-10-14(13)22-15/h5-6,9-10,12H,2-4,7-8,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.614 g/mol  logS: -7.45609  SlogP: 5.6285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686814  Sterimol/B1: 2.2424  Sterimol/B2: 4.15485  Sterimol/B3: 4.87697
  Sterimol/B4: 5.93401  Sterimol/L: 17.8387 
 
 Surface and Volume Properties
  Accessible surface: 598.614  Positive charged surface: 357.817  Negative charged surface: 240.797  Volume: 336.125
  Hydrophobic surface: 462.505  Hydrophilic surface: 136.109
 
 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.