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


ENAMINE-ZINC03319993

 MMsINC code: MMs01369644
Type: Neutral
Formula: C15H18N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)NCCC)=O)cccc2
InChI:   InChI=1/C15H18N2O3S/c1-2-9-16-13(18)10-20-15(19)8-7-14-17-11-5-3-4-6-12(11)21-14/h3-6H,2,7-10H2,1H3,(H,16,18)

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)=31.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -2.92848  SlogP: 2.29827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265515  Sterimol/B1: 2.34268  Sterimol/B2: 3.72434  Sterimol/B3: 3.99565
  Sterimol/B4: 4.94673  Sterimol/L: 21.31 
 
 Surface and Volume Properties
  Accessible surface: 596.465  Positive charged surface: 380.332  Negative charged surface: 216.133  Volume: 289.5
  Hydrophobic surface: 459.699  Hydrophilic surface: 136.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.