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ASINEX-ZINC01340288

 MMsINC code: MMs00239577
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1c(nnc1NC(=O)c1ncccc1)CCS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H16N4O3S2/c1-12-5-7-13(8-6-12)26(23,24)11-9-15-20-21-17(25-15)19-16(22)14-4-2-3-10-18-14/h2-8,10H,9,11H2,1H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -4.46366  SlogP: 2.51019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471637  Sterimol/B1: 2.17442  Sterimol/B2: 3.55725  Sterimol/B3: 4.09268
  Sterimol/B4: 7.44058  Sterimol/L: 20.8217 
 
 Surface and Volume Properties
  Accessible surface: 646.996  Positive charged surface: 341.215  Negative charged surface: 305.781  Volume: 336.375
  Hydrophobic surface: 480.212  Hydrophilic surface: 166.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.