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ASINEX-ZINC02568833

 MMsINC code: MMs00275043
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(OC)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-14(20)19-13-6-4-12(5-7-13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.91582  SlogP: 2.61084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120358  Sterimol/B1: 2.09985  Sterimol/B2: 2.56685  Sterimol/B3: 3.44239
  Sterimol/B4: 7.12971  Sterimol/L: 20.0327 
 
 Surface and Volume Properties
  Accessible surface: 610.86  Positive charged surface: 392.32  Negative charged surface: 218.54  Volume: 307
  Hydrophobic surface: 467.007  Hydrophilic surface: 143.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.