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


CHEMBLOCK-ZINC00077921

 MMsINC code: MMs00494335
Type: Ionized
Formula: C10H9N2O4S-
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])ccc1)C(=O)[O-]
InChI:   InChI=1/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/p-1/t8-,9-/m0/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)=58.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -3.19335  SlogP: 0.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860621  Sterimol/B1: 2.52678  Sterimol/B2: 3.42629  Sterimol/B3: 4.24483
  Sterimol/B4: 6.31486  Sterimol/L: 13.1943 
 
 Surface and Volume Properties
  Accessible surface: 424.063  Positive charged surface: 183.352  Negative charged surface: 240.71  Volume: 209
  Hydrophobic surface: 206.783  Hydrophilic surface: 217.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00494334
CHEMBLOCK-ZINC00077921