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PUBCHEM-ZINC03095785

 MMsINC code: MMs02992890
Type: Neutral
Formula: C14H16NO6PS
SMILES:   S(=O)(=O)(Nc1cc(P(OC)(OC)=O)c(O)cc1)c1ccccc1
InChI:   InChI=1/C14H16NO6PS/c1-20-22(17,21-2)14-10-11(8-9-13(14)16)15-23(18,19)12-6-4-3-5-7-12/h3-10,15-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.323 g/mol  logS: -2.73513  SlogP: 1.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165469  Sterimol/B1: 4.05345  Sterimol/B2: 4.95612  Sterimol/B3: 5.06184
  Sterimol/B4: 5.11094  Sterimol/L: 13.4501 
 
 Surface and Volume Properties
  Accessible surface: 559.65  Positive charged surface: 345.934  Negative charged surface: 213.716  Volume: 300.75
  Hydrophobic surface: 408.209  Hydrophilic surface: 151.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.