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ASINEX-ZINC00814708

 MMsINC code: MMs00177846
Type: Neutral
Formula: C13H10N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc2OC(=O)Nc2cc1
InChI:   InChI=1/C13H10N2O4S/c16-13-14-11-7-6-10(8-12(11)19-13)20(17,18)15-9-4-2-1-3-5-9/h1-8,15H,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -3.8242  SlogP: 2.4117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196118  Sterimol/B1: 2.44674  Sterimol/B2: 3.7811  Sterimol/B3: 3.8439
  Sterimol/B4: 7.22363  Sterimol/L: 13.0769 
 
 Surface and Volume Properties
  Accessible surface: 467.314  Positive charged surface: 240.474  Negative charged surface: 226.841  Volume: 237.25
  Hydrophobic surface: 277.355  Hydrophilic surface: 189.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.