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PUBCHEM-ZINC02872090

 MMsINC code: MMs02949154
Type: Neutral
Formula: C12H18N2O5S
SMILES:   S(=O)(=O)(NCCCOC(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H18N2O5S/c1-10(2)19-9-3-8-13-20(17,18)12-6-4-11(5-7-12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.351 g/mol  logS: -3.01192  SlogP: 1.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748688  Sterimol/B1: 2.56152  Sterimol/B2: 4.76149  Sterimol/B3: 4.84072
  Sterimol/B4: 5.58151  Sterimol/L: 16.095 
 
 Surface and Volume Properties
  Accessible surface: 547.206  Positive charged surface: 297.154  Negative charged surface: 250.051  Volume: 270.25
  Hydrophobic surface: 332.035  Hydrophilic surface: 215.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.