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


KEYORGANICS-ZINC04003177

 MMsINC code: MMs02115874
Type: Neutral
Formula: C20H15ClFN3OS
SMILES:   Clc1cccc(F)c1CO\N=C\c1n2C=CSc2nc1-c1ccc(cc1)C
InChI:   InChI=1/C20H15ClFN3OS/c1-13-5-7-14(8-6-13)19-18(25-9-10-27-20(25)24-19)11-23-26-12-15-16(21)3-2-4-17(15)22/h2-11H,12H2,1H3/b23-11+

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)=89.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.877 g/mol  logS: -7.15155  SlogP: 6.00202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562681  Sterimol/B1: 2.25997  Sterimol/B2: 3.79769  Sterimol/B3: 4.8054
  Sterimol/B4: 11.3532  Sterimol/L: 15.9585 
 
 Surface and Volume Properties
  Accessible surface: 657.651  Positive charged surface: 299.828  Negative charged surface: 357.823  Volume: 353.625
  Hydrophobic surface: 593.733  Hydrophilic surface: 63.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.