logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC04892670

 MMsINC code: MMs00961709
Type: Neutral
Formula: C18H26N2O2S
SMILES:   s1cccc1CN1C(CCC1=O)(C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C18H26N2O2S/c1-13-5-7-14(8-6-13)19-17(22)18(2)10-9-16(21)20(18)12-15-4-3-11-23-15/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,19,22)/t13-,14+,18-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=53.6201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -3.95036  SlogP: 3.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162277  Sterimol/B1: 2.32055  Sterimol/B2: 3.74481  Sterimol/B3: 5.21388
  Sterimol/B4: 6.5851  Sterimol/L: 15.3077 
 
 Surface and Volume Properties
  Accessible surface: 551.447  Positive charged surface: 339.181  Negative charged surface: 212.266  Volume: 331.75
  Hydrophobic surface: 466.186  Hydrophilic surface: 85.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.