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ASINEX-ZINC00311454

 MMsINC code: MMs00116150
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H16N2O5S/c1-4-10-9(2)24-15(13(10)16(20)23-3)17-14(19)11-7-5-6-8-12(11)18(21)22/h5-8H,4H2,1-3H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -5.48092  SlogP: 3.56599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699477  Sterimol/B1: 2.25766  Sterimol/B2: 4.9134  Sterimol/B3: 5.06846
  Sterimol/B4: 6.32729  Sterimol/L: 15.471 
 
 Surface and Volume Properties
  Accessible surface: 573.566  Positive charged surface: 318.122  Negative charged surface: 255.444  Volume: 304.375
  Hydrophobic surface: 432.841  Hydrophilic surface: 140.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.