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ASINEX-ZINC06679071

 MMsINC code: MMs00443196
Type: Neutral
Formula: C18H17N3O5S
SMILES:   s1c2c(N(CC(=O)Nc3ccccc3C(OC)=O)C(=O)N(CC)C2=O)cc1
InChI:   InChI=1/C18H17N3O5S/c1-3-20-16(23)15-13(8-9-27-15)21(18(20)25)10-14(22)19-12-7-5-4-6-11(12)17(24)26-2/h4-9H,3,10H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.23796  SlogP: 2.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117834  Sterimol/B1: 2.37028  Sterimol/B2: 3.38044  Sterimol/B3: 4.68118
  Sterimol/B4: 8.3138  Sterimol/L: 15.7778 
 
 Surface and Volume Properties
  Accessible surface: 620.432  Positive charged surface: 370.3  Negative charged surface: 250.132  Volume: 338.375
  Hydrophobic surface: 481.476  Hydrophilic surface: 138.956
 
 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.