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ASINEX-ZINC00330786

 MMsINC code: MMs00119540
Type: Neutral
Formula: C17H14N2O2S2
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2nc1SCC(=O)C
InChI:   InChI=1/C17H14N2O2S2/c1-11(20)10-22-17-19-14-8-7-13(9-15(14)23-17)18-16(21)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -6.00183  SlogP: 4.2297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00894351  Sterimol/B1: 2.49148  Sterimol/B2: 3.34698  Sterimol/B3: 3.46586
  Sterimol/B4: 4.95899  Sterimol/L: 20.8878 
 
 Surface and Volume Properties
  Accessible surface: 593.223  Positive charged surface: 302.782  Negative charged surface: 290.442  Volume: 310
  Hydrophobic surface: 461.887  Hydrophilic surface: 131.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.