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ASINEX-ZINC02900076

 MMsINC code: MMs00280611
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccc(NC(OCCCCCC)=O)cc1
InChI:   InChI=1/C20H26N2O4S/c1-3-4-5-8-15-26-20(23)21-17-11-13-18(14-12-17)27(24,25)22-19-10-7-6-9-16(19)2/h6-7,9-14,22H,3-5,8,15H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -5.56074  SlogP: 4.92462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475404  Sterimol/B1: 3.87234  Sterimol/B2: 4.87754  Sterimol/B3: 4.97196
  Sterimol/B4: 5.68983  Sterimol/L: 20.743 
 
 Surface and Volume Properties
  Accessible surface: 693.23  Positive charged surface: 441.23  Negative charged surface: 252  Volume: 371.875
  Hydrophobic surface: 534.928  Hydrophilic surface: 158.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.