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ASINEX-ZINC04511231

 MMsINC code: MMs00345885
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)CC)c1ccccc1
InChI:   InChI=1/C14H20N2O4S/c1-2-16(12-14(17)15-8-10-20-11-9-15)21(18,19)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -1.98371  SlogP: 0.556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103283  Sterimol/B1: 2.29446  Sterimol/B2: 2.47679  Sterimol/B3: 5.45422
  Sterimol/B4: 7.39889  Sterimol/L: 15.0018 
 
 Surface and Volume Properties
  Accessible surface: 523.196  Positive charged surface: 348.181  Negative charged surface: 175.015  Volume: 287.5
  Hydrophobic surface: 414.549  Hydrophilic surface: 108.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.