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


CHEMBRIDGE-ZINC02767158

 MMsINC code: MMs00715872
Type: Ionized
Formula: C12H13N2O4S-
SMILES:   s1c(C)c(CC)c(C(=O)N)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/p-1/b5-4+

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)=9.46888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -3.55529  SlogP: -0.03761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427854  Sterimol/B1: 2.10403  Sterimol/B2: 3.89433  Sterimol/B3: 4.02186
  Sterimol/B4: 5.88332  Sterimol/L: 15.7356 
 
 Surface and Volume Properties
  Accessible surface: 488.816  Positive charged surface: 256.192  Negative charged surface: 232.625  Volume: 249.5
  Hydrophobic surface: 234.468  Hydrophilic surface: 254.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00715871
CHEMBRIDGE-ZINC02767158