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


AURORAFEINCHEMIE-ZINC01640996

 MMsINC code: MMs00448705
Type: Neutral
Formula: C12H13ClN2O4S
SMILES:   ClC1CCCCC1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13ClN2O4S/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2/t9-,11-/m1/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)=94.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.765 g/mol  logS: -5.70794  SlogP: 4.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700118  Sterimol/B1: 3.25937  Sterimol/B2: 3.64202  Sterimol/B3: 3.73297
  Sterimol/B4: 6.63703  Sterimol/L: 14.0535 
 
 Surface and Volume Properties
  Accessible surface: 484.747  Positive charged surface: 200.456  Negative charged surface: 284.291  Volume: 255
  Hydrophobic surface: 258.636  Hydrophilic surface: 226.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.