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


NCID-ZINC01573392

 MMsINC code: MMs02232863
Type: Neutral
Formula: C7H8ClN3O3S
SMILES:   Clc1ccncc1S(=O)(=O)NC(=O)NC
InChI:   InChI=1/C7H8ClN3O3S/c1-9-7(12)11-15(13,14)6-4-10-3-2-5(6)8/h2-4H,1H3,(H2,9,11,12)

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)=-52.6824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.678 g/mol  logS: -1.12743  SlogP: 0.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205747  Sterimol/B1: 2.42584  Sterimol/B2: 3.86376  Sterimol/B3: 4.43092
  Sterimol/B4: 6.09578  Sterimol/L: 11.3796 
 
 Surface and Volume Properties
  Accessible surface: 398.145  Positive charged surface: 241.02  Negative charged surface: 157.125  Volume: 190.5
  Hydrophobic surface: 260.026  Hydrophilic surface: 138.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.