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ASINEX-ZINC06681467

 MMsINC code: MMs00444933
Type: Neutral
Formula: C12H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N(CCOC)C)cc1C(=O)NC(C)C
InChI:   InChI=1/C12H20N2O4S2/c1-9(2)13-12(15)11-7-10(8-19-11)20(16,17)14(3)5-6-18-4/h7-9H,5-6H2,1-4H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.434 g/mol  logS: -2.0483  SlogP: 1.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104682  Sterimol/B1: 2.86486  Sterimol/B2: 4.17871  Sterimol/B3: 4.85958
  Sterimol/B4: 6.06984  Sterimol/L: 14.7027 
 
 Surface and Volume Properties
  Accessible surface: 544.778  Positive charged surface: 359.112  Negative charged surface: 185.665  Volume: 286.5
  Hydrophobic surface: 403.964  Hydrophilic surface: 140.814
 
 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.