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PUBCHEM-ZINC05466708

 MMsINC code: MMs03277968
Type: Neutral
Formula: C19H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CCCC)CC)CC
InChI:   InChI=1/C19H30N2O2S/c1-4-7-8-13(6-3)18(23)21-19-16(17(20)22)14-10-9-12(5-2)11-15(14)24-19/h12-13H,4-11H2,1-3H3,(H2,20,22)(H,21,23)/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -6.39513  SlogP: 4.51674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611795  Sterimol/B1: 2.43414  Sterimol/B2: 3.87069  Sterimol/B3: 6.01192
  Sterimol/B4: 6.75703  Sterimol/L: 18.8074 
 
 Surface and Volume Properties
  Accessible surface: 647.622  Positive charged surface: 456.036  Negative charged surface: 191.587  Volume: 356
  Hydrophobic surface: 463.588  Hydrophilic surface: 184.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.