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


PUBCHEM-ZINC06273245

 MMsINC code: MMs03652051
Type: Neutral
Formula: C19H30N2O3S
SMILES:   s1cc(nc1CN(C(=O)CCCCCC)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C19H30N2O3S/c1-3-4-5-9-12-18(22)21(15-10-7-6-8-11-15)13-17-20-16(14-25-17)19(23)24-2/h14-15H,3-13H2,1-2H3

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)=52.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.526 g/mol  logS: -4.40227  SlogP: 4.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06347  Sterimol/B1: 3.08869  Sterimol/B2: 4.69482  Sterimol/B3: 5.39169
  Sterimol/B4: 7.28566  Sterimol/L: 19.0473 
 
 Surface and Volume Properties
  Accessible surface: 676.076  Positive charged surface: 503.024  Negative charged surface: 173.052  Volume: 367.625
  Hydrophobic surface: 582.812  Hydrophilic surface: 93.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.