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COMGENEX-ZINC06832576

 MMsINC code: MMs01211879
Type: Neutral
Formula: C19H28N2O3S
SMILES:   s1cccc1CC(=O)N1C(COC12CCCCC2)C(=O)NC(CC)C
InChI:   InChI=1/C19H28N2O3S/c1-3-14(2)20-18(23)16-13-24-19(9-5-4-6-10-19)21(16)17(22)12-15-8-7-11-25-15/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,20,23)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.1405  SlogP: 3.09307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125918  Sterimol/B1: 2.9407  Sterimol/B2: 3.15821  Sterimol/B3: 4.5736
  Sterimol/B4: 9.46878  Sterimol/L: 14.0926 
 
 Surface and Volume Properties
  Accessible surface: 589.285  Positive charged surface: 395.936  Negative charged surface: 193.349  Volume: 350.25
  Hydrophobic surface: 523.468  Hydrophilic surface: 65.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.