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PUBCHEM-ZINC03020310

 MMsINC code: MMs02981022
Type: Neutral
Formula: C15H20N2O6S
SMILES:   S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCCCOC
InChI:   InChI=1/C15H20N2O6S/c1-3-23-14(18)10-24-13-6-5-11(9-12(13)17(20)21)15(19)16-7-4-8-22-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.399 g/mol  logS: -4.42243  SlogP: 2.0163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00862339  Sterimol/B1: 1.97777  Sterimol/B2: 2.37645  Sterimol/B3: 2.37733
  Sterimol/B4: 10.0682  Sterimol/L: 20.9206 
 
 Surface and Volume Properties
  Accessible surface: 646.473  Positive charged surface: 420.858  Negative charged surface: 225.616  Volume: 317.125
  Hydrophobic surface: 434.845  Hydrophilic surface: 211.628
 
 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.