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


CHEMSTAR-ZINC04015288

 MMsINC code: MMs01086797
Type: Neutral
Formula: C14H12ClN5O8S
SMILES:   Clc1nc(nc(OC)c1)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(OC)=
O
InChI:   InChI=1/C14H12ClN5O8S/c1-27-11-6-10(15)16-13(17-11)18-14(22)19-29(25,26)9-5-7(20(23)24)3-4-8(9)12(21)28-2/h3-6H,1-2H3,(H2,16,17,18,19,22)

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)=-9.45878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.796 g/mol  logS: -5.55889  SlogP: 1.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114903  Sterimol/B1: 3.16123  Sterimol/B2: 4.78518  Sterimol/B3: 5.53073
  Sterimol/B4: 7.76611  Sterimol/L: 14.8722 
 
 Surface and Volume Properties
  Accessible surface: 644.832  Positive charged surface: 341.641  Negative charged surface: 303.191  Volume: 333.875
  Hydrophobic surface: 384.833  Hydrophilic surface: 259.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.