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


CHEMDIV-ZINC02477405

 MMsINC code: MMs00879877
Type: Ionized
Formula: C13H14N3O4S-
SMILES:   s1c2N=CN(CC(=O)NCCC)C(=O)c2c(C)c1C(=O)[O-]
InChI:   InChI=1/C13H15N3O4S/c1-3-4-14-8(17)5-16-6-15-11-9(12(16)18)7(2)10(21-11)13(19)20/h6H,3-5H2,1-2H3,(H,14,17)(H,19,20)/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)=13.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -3.19154  SlogP: 0.06182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646901  Sterimol/B1: 2.87848  Sterimol/B2: 2.90509  Sterimol/B3: 4.07676
  Sterimol/B4: 6.55322  Sterimol/L: 16.5166 
 
 Surface and Volume Properties
  Accessible surface: 518.055  Positive charged surface: 299.081  Negative charged surface: 218.974  Volume: 267.375
  Hydrophobic surface: 310.858  Hydrophilic surface: 207.197
 
 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:  
   
Parent related molecule:


MMs00879876
CHEMDIV-ZINC02477405