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ASINEX-ZINC00084759

MMsINC code: MMs00072076

Type: Neutral
Formula: C13H9N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H9N3O4S2/c17-13(18)8-4-6-9(7-5-8)16-22(19,20)11-3-1-2-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -3.52587  SlogP: 2.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249522  Sterimol/B1: 2.49995  Sterimol/B2: 3.47833  Sterimol/B3: 5.63355
  Sterimol/B4: 6.63859  Sterimol/L: 13.1086 
 
 Surface and Volume Properties
  Accessible surface: 494.4  Positive charged surface: 266.777  Negative charged surface: 227.624  Volume: 263.25
  Hydrophobic surface: 220.787  Hydrophilic surface: 273.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00072077
ASINEX-ZINC00084759