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PUBCHEM-ZINC02032323

 MMsINC code: MMs02859307
Type: Neutral
Formula: C13H12N2O6S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H12N2O6S2/c14-22(18,19)11-5-7-12(8-6-11)23(20,21)15-10-3-1-9(2-4-10)13(16)17/h1-8,15H,(H,16,17)(H2,14,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.379 g/mol  logS: -3.24273  SlogP: 0.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139161  Sterimol/B1: 2.42677  Sterimol/B2: 4.54817  Sterimol/B3: 5.41701
  Sterimol/B4: 6.08034  Sterimol/L: 14.2736 
 
 Surface and Volume Properties
  Accessible surface: 529.449  Positive charged surface: 255.201  Negative charged surface: 274.247  Volume: 278.25
  Hydrophobic surface: 223.002  Hydrophilic surface: 306.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02859308
PUBCHEM-ZINC02032323