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


CHEMBRIDGE-ZINC00274046

 MMsINC code: MMs00599890
Type: Ionized
Formula: C16H9N2O5S-
SMILES:   S=C1NC(=O)C(=Cc2oc(cc2)-c2ccc(cc2)C(=O)[O-])C(=O)N1
InChI:   InChI=1/C16H10N2O5S/c19-13-11(14(20)18-16(24)17-13)7-10-5-6-12(23-10)8-1-3-9(4-2-8)15(21)22/h1-7H,(H,21,22)(H2,17,18,19,20,24)/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)=8.38113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.323 g/mol  logS: -6.44098  SlogP: 0.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683188  Sterimol/B1: 3.6027  Sterimol/B2: 3.67116  Sterimol/B3: 4.61093
  Sterimol/B4: 5.56759  Sterimol/L: 18.0593 
 
 Surface and Volume Properties
  Accessible surface: 553.139  Positive charged surface: 240.495  Negative charged surface: 312.643  Volume: 283.75
  Hydrophobic surface: 247.043  Hydrophilic surface: 306.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00599889
CHEMBRIDGE-ZINC00274046