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ASINEX-ZINC00034410

 MMsINC code: MMs00060904
Type: Neutral
Formula: C13H9N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C13H9N3O4S2/c17-13(18)8-4-1-2-5-9(8)16-22(19,20)11-7-3-6-10-12(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)=55.4972 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: 0.33952  Sterimol/B1: 3.38483  Sterimol/B2: 3.974  Sterimol/B3: 5.21503
  Sterimol/B4: 5.84058  Sterimol/L: 11.8969 
 
 Surface and Volume Properties
  Accessible surface: 457.034  Positive charged surface: 254.174  Negative charged surface: 202.86  Volume: 259.75
  Hydrophobic surface: 233.63  Hydrophilic surface: 223.404
 
 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


MMs00060905
ASINEX-ZINC00034410