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PUBCHEM-ZINC05432556

 MMsINC code: MMs03268369
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(\N=C(/N(CC)CC)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H20N2O2S/c1-3-19(4-2)17(15-11-7-5-8-12-15)18-22(20,21)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.22116  SlogP: 3.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160393  Sterimol/B1: 2.48121  Sterimol/B2: 4.40141  Sterimol/B3: 5.08581
  Sterimol/B4: 7.21849  Sterimol/L: 14.5101 
 
 Surface and Volume Properties
  Accessible surface: 550.66  Positive charged surface: 334.195  Negative charged surface: 216.466  Volume: 306.875
  Hydrophobic surface: 455.739  Hydrophilic surface: 94.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.