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


ENAMINE-ZINC06552732

 MMsINC code: MMs01672542
Type: Neutral
Formula: C13H20N3O3S+
SMILES:   s1ccc(C(=O)N)c1NC(=O)C[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C13H19N3O3S/c1-8-5-16(6-9(2)19-8)7-11(17)15-13-10(12(14)18)3-4-20-13/h3-4,8-9H,5-7H2,1-2H3,(H2,14,18)(H,15,17)/p+1/t8-,9-/m0/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)=54.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.387 g/mol  logS: -2.6235  SlogP: -0.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10296  Sterimol/B1: 2.35986  Sterimol/B2: 2.47826  Sterimol/B3: 5.57972
  Sterimol/B4: 5.88472  Sterimol/L: 14.9499 
 
 Surface and Volume Properties
  Accessible surface: 537.193  Positive charged surface: 353.657  Negative charged surface: 183.536  Volume: 279.375
  Hydrophobic surface: 345.325  Hydrophilic surface: 191.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01672543
ENAMINE-ZINC06552732