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PUBCHEM-ZINC01225061

 MMsINC code: MMs02790394
Type: Neutral
Formula: C16H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCCC2C)n1C
InChI:   InChI=1/C16H22N4OS2/c1-11-6-3-4-7-12(11)17-14(21)10-23-16-19-18-15(20(16)2)13-8-5-9-22-13/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,17,21)/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -5.65422  SlogP: 3.6898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569143  Sterimol/B1: 2.0289  Sterimol/B2: 3.75769  Sterimol/B3: 4.55985
  Sterimol/B4: 6.83649  Sterimol/L: 19.0732 
 
 Surface and Volume Properties
  Accessible surface: 607.144  Positive charged surface: 381.748  Negative charged surface: 225.396  Volume: 329
  Hydrophobic surface: 483.673  Hydrophilic surface: 123.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.