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


NCID-ZINC05103313

 MMsINC code: MMs02439738
Type: Neutral
Formula: C9H9ClN2O5S
SMILES:   Clc1cc([N+](=O)[O-])ccc1S(=O)CC(N)C(O)=O
InChI:   InChI=1/C9H9ClN2O5S/c10-6-3-5(12(15)16)1-2-8(6)18(17)4-7(11)9(13)14/h1-3,7H,4,11H2,(H,13,14)/t7-,18-/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)=64.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.699 g/mol  logS: -2.88677  SlogP: 0.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928469  Sterimol/B1: 2.40838  Sterimol/B2: 3.67213  Sterimol/B3: 3.80643
  Sterimol/B4: 5.89091  Sterimol/L: 13.6518 
 
 Surface and Volume Properties
  Accessible surface: 456.338  Positive charged surface: 199.694  Negative charged surface: 256.644  Volume: 222.625
  Hydrophobic surface: 194.793  Hydrophilic surface: 261.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02439739
NCID-ZINC05103313