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ASINEX-ZINC04914323

 MMsINC code: MMs00404301
Type: Neutral
Formula: C14H15NO6S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(OC)c(OC)cc1C(OC)=O
InChI:   InChI=1/C14H15NO6S2/c1-19-11-7-9(14(16)21-3)10(8-12(11)20-2)15-23(17,18)13-5-4-6-22-13/h4-8,15H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.407 g/mol  logS: -3.49422  SlogP: 2.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294271  Sterimol/B1: 3.64854  Sterimol/B2: 5.01334  Sterimol/B3: 5.47939
  Sterimol/B4: 7.65615  Sterimol/L: 11.9472 
 
 Surface and Volume Properties
  Accessible surface: 549.308  Positive charged surface: 362.65  Negative charged surface: 186.658  Volume: 295.75
  Hydrophobic surface: 432.832  Hydrophilic surface: 116.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.