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ASINEX-ZINC06679809

 MMsINC code: MMs00443830
Type: Neutral
Formula: C13H20N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(C)C
InChI:   InChI=1/C13H20N2O4S2/c1-9(2)14-13(16)11-8-12(10(3)20-11)21(17,18)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: -2.51053  SlogP: 1.21562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624742  Sterimol/B1: 2.47526  Sterimol/B2: 3.96272  Sterimol/B3: 4.00278
  Sterimol/B4: 6.78506  Sterimol/L: 16.0897 
 
 Surface and Volume Properties
  Accessible surface: 541.699  Positive charged surface: 340.319  Negative charged surface: 201.38  Volume: 289.875
  Hydrophobic surface: 395.32  Hydrophilic surface: 146.379
 
 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.