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ASINEX-ZINC06678626

 MMsINC code: MMs00442833
Type: Neutral
Formula: C12H12N2O4S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C(=O)N
InChI:   InChI=1/C12H12N2O4S2/c1-18-9-4-2-8(3-5-9)14-20(16,17)10-6-11(12(13)15)19-7-10/h2-7,14H,1H3,(H2,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.37 g/mol  logS: -3.15589  SlogP: 1.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169291  Sterimol/B1: 3.57736  Sterimol/B2: 3.84772  Sterimol/B3: 4.45548
  Sterimol/B4: 7.35261  Sterimol/L: 12.4969 
 
 Surface and Volume Properties
  Accessible surface: 501.217  Positive charged surface: 272.21  Negative charged surface: 229.007  Volume: 257.125
  Hydrophobic surface: 301.544  Hydrophilic surface: 199.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.