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ASINEX-ZINC00806908

 MMsINC code: MMs00173141
Type: Neutral
Formula: C17H26N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N(CC)CC)c1ccc(OC)cc1
InChI:   InChI=1/C17H26N2O4S/c1-4-18(5-2)17(20)14-10-12-19(13-11-14)24(21,22)16-8-6-15(23-3)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -2.37868  SlogP: 1.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789017  Sterimol/B1: 2.72251  Sterimol/B2: 2.74432  Sterimol/B3: 5.91074
  Sterimol/B4: 6.03505  Sterimol/L: 18.5557 
 
 Surface and Volume Properties
  Accessible surface: 598.437  Positive charged surface: 410.43  Negative charged surface: 188.007  Volume: 336.5
  Hydrophobic surface: 471.778  Hydrophilic surface: 126.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.