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PUBCHEM-ZINC05461232

 MMsINC code: MMs03276568
Type: Neutral
Formula: C14H22N2O2S
SMILES:   s1c(C)c(C)c(C(=O)N)c1NC(=O)CCCCCC
InChI:   InChI=1/C14H22N2O2S/c1-4-5-6-7-8-11(17)16-14-12(13(15)18)9(2)10(3)19-14/h4-8H2,1-3H3,(H2,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -4.54797  SlogP: 3.37274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208163  Sterimol/B1: 2.82099  Sterimol/B2: 3.32034  Sterimol/B3: 4.33209
  Sterimol/B4: 5.81379  Sterimol/L: 18.088 
 
 Surface and Volume Properties
  Accessible surface: 564.206  Positive charged surface: 382.89  Negative charged surface: 181.316  Volume: 282.625
  Hydrophobic surface: 411.918  Hydrophilic surface: 152.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.