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ASINEX-ZINC06680858

 MMsINC code: MMs00444560
Type: Neutral
Formula: C14H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCC1
InChI:   InChI=1/C14H20N2O4S2/c17-14(15-11-3-1-2-4-11)13-9-12(10-21-13)22(18,19)16-5-7-20-8-6-16/h9-11H,1-8H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.456 g/mol  logS: -2.49864  SlogP: 1.4414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539177  Sterimol/B1: 3.29659  Sterimol/B2: 4.16368  Sterimol/B3: 4.50681
  Sterimol/B4: 4.57542  Sterimol/L: 16.8694 
 
 Surface and Volume Properties
  Accessible surface: 562.611  Positive charged surface: 362.032  Negative charged surface: 200.578  Volume: 302.125
  Hydrophobic surface: 458.598  Hydrophilic surface: 104.013
 
 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.