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


IFLAB-ZINC01907763

 MMsINC code: MMs01987804
Type: Ionized
Formula: C16H15N2O5S2-
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(CCCCCC(=O)[O-])C1=S
InChI:   InChI=1/C16H16N2O5S2/c19-14(20)7-2-1-3-8-17-15(21)13(25-16(17)24)10-11-5-4-6-12(9-11)18(22)23/h4-6,9-10H,1-3,7-8H2,(H,19,20)/p-1/b13-10+

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)=42.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -5.7717  SlogP: 2.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628743  Sterimol/B1: 2.29544  Sterimol/B2: 5.09165  Sterimol/B3: 5.41217
  Sterimol/B4: 7.36247  Sterimol/L: 17.0796 
 
 Surface and Volume Properties
  Accessible surface: 622.294  Positive charged surface: 279.754  Negative charged surface: 342.54  Volume: 323
  Hydrophobic surface: 309.288  Hydrophilic surface: 313.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01987803
IFLAB-ZINC01907763