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ASINEX-ZINC00794169

 MMsINC code: MMs00166105
Type: Neutral
Formula: C12H12N2O3S2
SMILES:   s1c(C(=O)C)c(nc1NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C12H12N2O3S2/c1-8-11(9(2)15)18-12(13-8)14-19(16,17)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -3.29667  SlogP: 2.45492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134489  Sterimol/B1: 2.42626  Sterimol/B2: 3.24173  Sterimol/B3: 4.73444
  Sterimol/B4: 6.61259  Sterimol/L: 13.5513 
 
 Surface and Volume Properties
  Accessible surface: 475.047  Positive charged surface: 228.952  Negative charged surface: 246.095  Volume: 248.75
  Hydrophobic surface: 347.888  Hydrophilic surface: 127.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.