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ASINEX-ZINC06680842

 MMsINC code: MMs00444542
Type: Neutral
Formula: C12H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(C)C
InChI:   InChI=1/C12H18N2O4S2/c1-9(2)13-12(15)11-7-10(8-19-11)20(16,17)14-3-5-18-6-4-14/h7-9H,3-6H2,1-2H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.418 g/mol  logS: -2.19714  SlogP: 0.9072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569668  Sterimol/B1: 3.34227  Sterimol/B2: 3.95832  Sterimol/B3: 4.30655
  Sterimol/B4: 4.95843  Sterimol/L: 16.0757 
 
 Surface and Volume Properties
  Accessible surface: 535.708  Positive charged surface: 330.227  Negative charged surface: 205.482  Volume: 274.25
  Hydrophobic surface: 385.208  Hydrophilic surface: 150.5
 
 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.