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


ENAMINE-ZINC04218851

 MMsINC code: MMs01535903
Type: Neutral
Formula: C11H14N3O3S-
SMILES:   S(CC(=O)N)c1nc(C)c(CCC(=O)[O-])c(n1)C
InChI:   InChI=1/C11H15N3O3S/c1-6-8(3-4-10(16)17)7(2)14-11(13-6)18-5-9(12)15/h3-5H2,1-2H3,(H2,12,15)(H,16,17)/p-1

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)=8.56562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -2.98946  SlogP: -0.64669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642235  Sterimol/B1: 2.05623  Sterimol/B2: 2.46931  Sterimol/B3: 4.21711
  Sterimol/B4: 7.31389  Sterimol/L: 15.561 
 
 Surface and Volume Properties
  Accessible surface: 491.194  Positive charged surface: 270.231  Negative charged surface: 220.963  Volume: 238.75
  Hydrophobic surface: 220.755  Hydrophilic surface: 270.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01535904
ENAMINE-ZINC04218851