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ASINEX-ZINC01745393

 MMsINC code: MMs00256143
Type: Neutral
Formula: C18H21NO5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCCOCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO5S/c1-3-23-12-13-24-18(20)15-6-8-16(9-7-15)19-25(21,22)17-10-4-14(2)5-11-17/h4-11,19H,3,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.434 g/mol  logS: -4.37222  SlogP: 2.98912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118937  Sterimol/B1: 2.81899  Sterimol/B2: 3.69755  Sterimol/B3: 5.40352
  Sterimol/B4: 7.67807  Sterimol/L: 15.9402 
 
 Surface and Volume Properties
  Accessible surface: 647.44  Positive charged surface: 406.663  Negative charged surface: 240.777  Volume: 337.75
  Hydrophobic surface: 499.546  Hydrophilic surface: 147.894
 
 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.