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PUBCHEM-ZINC06228809

 MMsINC code: MMs03623867
Type: Neutral
Formula: C19H18N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCC2=O)n1Cc1ccccc1
InChI:   InChI=1/C19H18N4O2S2/c24-16-9-4-10-22(16)17(25)13-27-19-21-20-18(15-8-5-11-26-15)23(19)12-14-6-2-1-3-7-14/h1-3,5-8,11H,4,9-10,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -6.26306  SlogP: 3.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482526  Sterimol/B1: 2.16299  Sterimol/B2: 2.32011  Sterimol/B3: 4.96173
  Sterimol/B4: 8.89681  Sterimol/L: 18.2969 
 
 Surface and Volume Properties
  Accessible surface: 633.577  Positive charged surface: 352.937  Negative charged surface: 280.641  Volume: 358
  Hydrophobic surface: 500.147  Hydrophilic surface: 133.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.