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ENAMINE-ZINC05446983

 MMsINC code: MMs01615094
Type: Neutral
Formula: C17H22N2O2S
SMILES:   S1(=O)(=O)CC(\N=C\C=C\2/N(c3c(cccc3)C/2(C)C)C)CC1
InChI:   InChI=1/C17H22N2O2S/c1-17(2)14-6-4-5-7-15(14)19(3)16(17)8-10-18-13-9-11-22(20,21)12-13/h4-8,10,13H,9,11-12H2,1-3H3/b16-8-,18-10+/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -3.06017  SlogP: 2.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065621  Sterimol/B1: 2.31892  Sterimol/B2: 2.35716  Sterimol/B3: 4.89239
  Sterimol/B4: 6.75936  Sterimol/L: 17.0539 
 
 Surface and Volume Properties
  Accessible surface: 564.437  Positive charged surface: 351.865  Negative charged surface: 212.572  Volume: 305.125
  Hydrophobic surface: 440.941  Hydrophilic surface: 123.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.