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ASINEX-ZINC06680818

 MMsINC code: MMs00444521
Type: Neutral
Formula: C15H16N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C15H16N2O5S2/c18-12-3-1-11(2-4-12)16-15(19)14-9-13(10-23-14)24(20,21)17-5-7-22-8-6-17/h1-4,9-10,18H,5-8H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -3.00463  SlogP: 1.7269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482202  Sterimol/B1: 3.33448  Sterimol/B2: 3.7709  Sterimol/B3: 4.16395
  Sterimol/B4: 5.31342  Sterimol/L: 18.2838 
 
 Surface and Volume Properties
  Accessible surface: 575.897  Positive charged surface: 333.678  Negative charged surface: 242.219  Volume: 306.5
  Hydrophobic surface: 418.749  Hydrophilic surface: 157.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.