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PUBCHEM-ZINC02990921

 MMsINC code: MMs02976115
Type: Neutral
Formula: C13H18N2O6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H18N2O6S/c1-9(2)8-10(13(16)21-3)14-22(19,20)12-7-5-4-6-11(12)15(17)18/h4-7,9-10,14H,8H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4308 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: 0.184883  Sterimol/B1: 2.322  Sterimol/B2: 3.70812  Sterimol/B3: 4.18882
  Sterimol/B4: 8.5332  Sterimol/L: 13.085 
 
 Surface and Volume Properties
  Accessible surface: 509.772  Positive charged surface: 287.223  Negative charged surface: 222.55  Volume: 278.125
  Hydrophobic surface: 325.936  Hydrophilic surface: 183.836
 
 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.