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


CHEMDIV-ZINC06948020

 MMsINC code: MMs01067835
Type: Neutral
Formula: C17H15ClFN3O3S
SMILES:   Clc1cc(F)ccc1NC(=O)c1sc2N=CN(CCOC)C(=O)c2c1C
InChI:   InChI=1/C17H15ClFN3O3S/c1-9-13-16(20-8-22(17(13)24)5-6-25-2)26-14(9)15(23)21-12-4-3-10(19)7-11(12)18/h3-4,7-8H,5-6H2,1-2H3,(H,21,23)

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)=71.0991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.842 g/mol  logS: -5.40204  SlogP: 3.86332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036153  Sterimol/B1: 2.2502  Sterimol/B2: 3.16842  Sterimol/B3: 4.99432
  Sterimol/B4: 6.25174  Sterimol/L: 18.3047 
 
 Surface and Volume Properties
  Accessible surface: 612.47  Positive charged surface: 354.949  Negative charged surface: 257.521  Volume: 330.25
  Hydrophobic surface: 529.48  Hydrophilic surface: 82.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.