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PUBCHEM-ZINC06858590

MMsINC code: MMs03878176

Type: Ionized
Formula: C13H11N2O4S-
SMILES:   S(=O)(=O)(Nc1ncccc1C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H12N2O4S/c1-9-4-6-10(7-5-9)20(18,19)15-12-11(13(16)17)3-2-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-3.53757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -2.80361  SlogP: 0.55432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150347  Sterimol/B1: 2.59574  Sterimol/B2: 3.94047  Sterimol/B3: 5.70578
  Sterimol/B4: 5.73689  Sterimol/L: 13.639 
 
 Surface and Volume Properties
  Accessible surface: 479.826  Positive charged surface: 237.119  Negative charged surface: 242.707  Volume: 247.5
  Hydrophobic surface: 322.531  Hydrophilic surface: 157.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03878175
PUBCHEM-ZINC06858590