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PUBCHEM-ZINC03027652

 MMsINC code: MMs02982346
Type: Neutral
Formula: C14H20N2O6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20N2O6S/c1-4-10(3)13(14(17)22-5-2)15-23(20,21)12-8-6-11(7-9-12)16(18)19/h6-10,13,15H,4-5H2,1-3H3/t10-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.388 g/mol  logS: -3.99444  SlogP: 1.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154891  Sterimol/B1: 2.43996  Sterimol/B2: 4.48292  Sterimol/B3: 4.76073
  Sterimol/B4: 7.49038  Sterimol/L: 16.154 
 
 Surface and Volume Properties
  Accessible surface: 543.246  Positive charged surface: 282.179  Negative charged surface: 261.067  Volume: 299.25
  Hydrophobic surface: 310.725  Hydrophilic surface: 232.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.