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PUBCHEM-ZINC05469879

 MMsINC code: MMs03278919
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CC)CCC
InChI:   InChI=1/C15H22N2O2S/c1-3-5-9-6-7-10-11(8-9)20-15(13(10)14(16)19)17-12(18)4-2/h9H,3-8H2,1-2H3,(H2,16,19)(H,17,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.6477  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401395  Sterimol/B1: 2.59999  Sterimol/B2: 2.8894  Sterimol/B3: 3.61997
  Sterimol/B4: 7.362  Sterimol/L: 16.8487 
 
 Surface and Volume Properties
  Accessible surface: 550.801  Positive charged surface: 385.767  Negative charged surface: 165.035  Volume: 284.25
  Hydrophobic surface: 374.452  Hydrophilic surface: 176.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.