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


PUBCHEM-ZINC00322474

 MMsINC code: MMs02653824
Type: Neutral
Formula: C15H22N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)C(C)C)C(OC)=O
InChI:   InChI=1/C15H22N2O3S/c1-10(2)17(14(18)11-6-4-5-7-11)8-13-16-12(9-21-13)15(19)20-3/h9-11H,4-8H2,1-3H3

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)=63.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.418 g/mol  logS: -2.65484  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130378  Sterimol/B1: 3.61176  Sterimol/B2: 3.67435  Sterimol/B3: 5.25214
  Sterimol/B4: 6.5996  Sterimol/L: 14.141 
 
 Surface and Volume Properties
  Accessible surface: 533.128  Positive charged surface: 366.715  Negative charged surface: 166.413  Volume: 299.875
  Hydrophobic surface: 431.559  Hydrophilic surface: 101.569
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.