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ASINEX-ZINC06679778

 MMsINC code: MMs00443789
Type: Neutral
Formula: C13H20N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCC
InChI:   InChI=1/C13H20N2O4S2/c1-3-4-14-13(16)11-9-12(10(2)20-11)21(17,18)15-5-7-19-8-6-15/h9H,3-8H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: -2.38509  SlogP: 1.21722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449297  Sterimol/B1: 2.59327  Sterimol/B2: 4.00575  Sterimol/B3: 4.55967
  Sterimol/B4: 5.28545  Sterimol/L: 17.3905 
 
 Surface and Volume Properties
  Accessible surface: 546.951  Positive charged surface: 353.205  Negative charged surface: 193.746  Volume: 291
  Hydrophobic surface: 413.006  Hydrophilic surface: 133.945
 
 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.