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PUBCHEM-ZINC03020316

 MMsINC code: MMs02981025
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCCOC
InChI:   InChI=1/C14H18N2O6S/c1-3-22-13(17)9-23-12-5-4-10(8-11(12)16(19)20)14(18)15-6-7-21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -4.22066  SlogP: 1.6262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01475  Sterimol/B1: 2.6898  Sterimol/B2: 2.72762  Sterimol/B3: 3.20158
  Sterimol/B4: 9.65764  Sterimol/L: 18.186 
 
 Surface and Volume Properties
  Accessible surface: 610.601  Positive charged surface: 392.101  Negative charged surface: 218.5  Volume: 302.875
  Hydrophobic surface: 403.608  Hydrophilic surface: 206.993
 
 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.