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


CHEMDIV-ZINC03055618

 MMsINC code: MMs00908778
Type: Neutral
Formula: C18H26N2O2S
SMILES:   S(CCCC)CCCNC(=O)c1cc(N2CCCC2=O)ccc1
InChI:   InChI=1/C18H26N2O2S/c1-2-3-12-23-13-6-10-19-18(22)15-7-4-8-16(14-15)20-11-5-9-17(20)21/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H,19,22)

Download   format file 
Drug Similarity  |  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)=48.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -4.09749  SlogP: 3.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868994  Sterimol/B1: 2.65755  Sterimol/B2: 2.95519  Sterimol/B3: 4.32762
  Sterimol/B4: 4.90511  Sterimol/L: 23.5485 
 
 Surface and Volume Properties
  Accessible surface: 657.377  Positive charged surface: 457.875  Negative charged surface: 199.502  Volume: 339.5
  Hydrophobic surface: 523.366  Hydrophilic surface: 134.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.