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PUBCHEM-ZINC04715702

 MMsINC code: MMs03162500
Type: Neutral
Formula: C18H14N2O6S
SMILES:   S\1\C(=C\C(OC)=O)\C(=O)N(Cc2occc2)/C/1=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H14N2O6S/c1-25-15(21)9-14-16(22)20(10-13-3-2-8-26-13)18(27-14)19-12-6-4-11(5-7-12)17(23)24/h2-9H,10H2,1H3,(H,23,24)/b14-9+,19-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.384 g/mol  logS: -5.03244  SlogP: 3.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832654  Sterimol/B1: 2.39923  Sterimol/B2: 3.37595  Sterimol/B3: 4.00813
  Sterimol/B4: 9.44527  Sterimol/L: 17.2572 
 
 Surface and Volume Properties
  Accessible surface: 628.634  Positive charged surface: 364.585  Negative charged surface: 264.049  Volume: 331
  Hydrophobic surface: 425.754  Hydrophilic surface: 202.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03162501
PUBCHEM-ZINC04715702