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IFLAB-ZINC04328235

 MMsINC code: MMs02042015
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCCc1ccccc1)NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H20N4O2S2/c1-14-6-5-9-16(12-14)18(26)22-19-23-24-20(28-19)27-13-17(25)21-11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,21,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=78.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -7.39208  SlogP: 3.54979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122177  Sterimol/B1: 2.23808  Sterimol/B2: 3.6158  Sterimol/B3: 3.62082
  Sterimol/B4: 7.3956  Sterimol/L: 25.219 
 
 Surface and Volume Properties
  Accessible surface: 722.941  Positive charged surface: 383.411  Negative charged surface: 339.53  Volume: 378.875
  Hydrophobic surface: 545.968  Hydrophilic surface: 176.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.