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ASINEX-ZINC00335129

 MMsINC code: MMs00120186
Type: Neutral
Formula: C13H18N2O6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O6S/c1-9(2)8-12(13(16)21-3)14-22(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12,14H,8H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.361 g/mol  logS: -3.98068  SlogP: 1.4608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230605  Sterimol/B1: 2.07464  Sterimol/B2: 3.44355  Sterimol/B3: 6.09443
  Sterimol/B4: 7.79868  Sterimol/L: 14.6683 
 
 Surface and Volume Properties
  Accessible surface: 523.172  Positive charged surface: 288.366  Negative charged surface: 234.805  Volume: 282.875
  Hydrophobic surface: 314.263  Hydrophilic surface: 208.909
 
 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.