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


CHEMDIV-ZINC02372502

 MMsINC code: MMs00874667
Type: Neutral
Formula: C16H18ClN3O5S
SMILES:   Clc1c(nc(nc1OC)N(S(=O)(=O)c1ccc(cc1)C)CC(OC)=O)C
InChI:   InChI=1/C16H18ClN3O5S/c1-10-5-7-12(8-6-10)26(22,23)20(9-13(21)24-3)16-18-11(2)14(17)15(19-16)25-4/h5-8H,9H2,1-4H3

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)=41.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.855 g/mol  logS: -4.91831  SlogP: 2.12374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177319  Sterimol/B1: 3.20412  Sterimol/B2: 5.19153  Sterimol/B3: 5.5775
  Sterimol/B4: 7.50064  Sterimol/L: 14.7385 
 
 Surface and Volume Properties
  Accessible surface: 618.955  Positive charged surface: 377.208  Negative charged surface: 241.747  Volume: 338.625
  Hydrophobic surface: 517.669  Hydrophilic surface: 101.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.