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


PUBCHEM-ZINC06293262

 MMsINC code: MMs03660770
Type: Ionized
Formula: C9H13N2O3S-
SMILES:   S1CC2NC(=O)NC2C1CCCC(=O)[O-]
InChI:   InChI=1/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/p-1/t5-,6+,8+/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)=24.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.28 g/mol  logS: -1.43564  SlogP: -0.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101246  Sterimol/B1: 2.5198  Sterimol/B2: 2.7833  Sterimol/B3: 3.6913
  Sterimol/B4: 6.36783  Sterimol/L: 12.9668 
 
 Surface and Volume Properties
  Accessible surface: 417.787  Positive charged surface: 259.185  Negative charged surface: 158.602  Volume: 199.625
  Hydrophobic surface: 166.219  Hydrophilic surface: 251.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03660769
PUBCHEM-ZINC06293262