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PUBCHEM-ZINC05592398

 MMsINC code: MMs03316498
Type: Neutral
Formula: C14H15NO5S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C14H15NO5S/c1-7-12(14(16)17)21-13(15-7)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-6H,1-4H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.342 g/mol  logS: -3.52702  SlogP: 2.84252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252989  Sterimol/B1: 2.69655  Sterimol/B2: 2.77546  Sterimol/B3: 4.09527
  Sterimol/B4: 7.76259  Sterimol/L: 15.3478 
 
 Surface and Volume Properties
  Accessible surface: 537.955  Positive charged surface: 392.202  Negative charged surface: 145.753  Volume: 273.375
  Hydrophobic surface: 414.222  Hydrophilic surface: 123.733
 
 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


MMs03316499
PUBCHEM-ZINC05592398