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


ENAMINE-ZINC03444636

 MMsINC code: MMs01446482
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(CC(O)C)C=1N)cccc2
InChI:   InChI=1/C14H15N3O2S/c1-8(18)6-17-7-10(19)12(13(17)15)14-16-9-4-2-3-5-11(9)20-14/h2-5,8,18H,6-7,15H2,1H3/t8-/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)=67.0888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.7064  SlogP: 1.1891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337947  Sterimol/B1: 3.12433  Sterimol/B2: 3.2145  Sterimol/B3: 3.24502
  Sterimol/B4: 5.72304  Sterimol/L: 16.1778 
 
 Surface and Volume Properties
  Accessible surface: 502.943  Positive charged surface: 320.61  Negative charged surface: 182.333  Volume: 265.125
  Hydrophobic surface: 321.947  Hydrophilic surface: 180.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.