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


CHEMBLOCK-ZINC01443523

 MMsINC code: MMs00527535
Type: Neutral
Formula: C9H10ClNO4S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)(=O)CCC)cc1
InChI:   InChI=1/C9H10ClNO4S/c1-2-5-16(14,15)9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3

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)=64.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.701 g/mol  logS: -3.57907  SlogP: 2.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984299  Sterimol/B1: 2.42207  Sterimol/B2: 4.17312  Sterimol/B3: 4.7674
  Sterimol/B4: 4.91354  Sterimol/L: 13.8135 
 
 Surface and Volume Properties
  Accessible surface: 422.617  Positive charged surface: 170.471  Negative charged surface: 252.147  Volume: 207.375
  Hydrophobic surface: 293.527  Hydrophilic surface: 129.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.