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


ASINEX-ZINC01908282

 MMsINC code: MMs00259807
Type: Neutral
Formula: C14H12N2O6S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])ccc2O)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C14H12N2O6S2/c17-10-4-3-9(16(21)22)6-8(10)7-11-13(20)15(14(23)24-11)5-1-2-12(18)19/h3-4,6-7,17H,1-2,5H2,(H,18,19)/b11-7-

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)=77.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.39 g/mol  logS: -4.74576  SlogP: 2.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336787  Sterimol/B1: 3.22038  Sterimol/B2: 3.73588  Sterimol/B3: 4.78846
  Sterimol/B4: 5.53066  Sterimol/L: 17.336 
 
 Surface and Volume Properties
  Accessible surface: 563.514  Positive charged surface: 251.999  Negative charged surface: 311.515  Volume: 294.25
  Hydrophobic surface: 216.88  Hydrophilic surface: 346.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00259808
ASINEX-ZINC01908282