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ASINEX-ZINC04611166

 MMsINC code: MMs00355894
Type: Neutral
Formula: C14H19N3O5S
SMILES:   S(=O)(=O)(NC(CC)C)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C14H19N3O5S/c1-3-10(2)15-23(21,22)11-6-7-12(13(9-11)17(19)20)16-8-4-5-14(16)18/h6-7,9-10,15H,3-5,8H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.388 g/mol  logS: -3.19791  SlogP: 1.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135094  Sterimol/B1: 2.53779  Sterimol/B2: 3.55752  Sterimol/B3: 5.62125
  Sterimol/B4: 6.6768  Sterimol/L: 15.0043 
 
 Surface and Volume Properties
  Accessible surface: 530.139  Positive charged surface: 300.837  Negative charged surface: 229.301  Volume: 297
  Hydrophobic surface: 324.6  Hydrophilic surface: 205.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.