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


ENAMINE-ZINC03334468

 MMsINC code: MMs01378846
Type: Ionized
Formula: C11H11N6O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)Cn2nnnc2)cc1
InChI:   InChI=1/C11H12N6O5S/c12-23(20,21)9-3-1-8(2-4-9)14-10(18)6-22-11(19)5-17-7-13-15-16-17/h1-4,7H,5-6H2,(H3,12,14,18,20,21)/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)=28.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.312 g/mol  logS: -1.88507  SlogP: -0.907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517919  Sterimol/B1: 2.51992  Sterimol/B2: 4.12414  Sterimol/B3: 4.13097
  Sterimol/B4: 4.83118  Sterimol/L: 17.471 
 
 Surface and Volume Properties
  Accessible surface: 550.631  Positive charged surface: 249.615  Negative charged surface: 267.109  Volume: 268.875
  Hydrophobic surface: 317.168  Hydrophilic surface: 233.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01378845
ENAMINE-ZINC03334468