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


CHEMBRIDGE-ZINC00987021

 MMsINC code: MMs00649874
Type: Neutral
Formula: C23H16ClFN2O2S
SMILES:   Clc1cc2c(NC(=O)C(SCC(=O)Nc3ccc(F)cc3)=C2c2ccccc2)cc1
InChI:   InChI=1/C23H16ClFN2O2S/c24-15-6-11-19-18(12-15)21(14-4-2-1-3-5-14)22(23(29)27-19)30-13-20(28)26-17-9-7-16(25)8-10-17/h1-12H,13H2,(H,26,28)(H,27,29)

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)=114.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.91 g/mol  logS: -8.07581  SlogP: 5.37979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456481  Sterimol/B1: 2.53589  Sterimol/B2: 3.58482  Sterimol/B3: 3.90321
  Sterimol/B4: 9.13283  Sterimol/L: 19.6389 
 
 Surface and Volume Properties
  Accessible surface: 680.851  Positive charged surface: 333.74  Negative charged surface: 347.111  Volume: 383.25
  Hydrophobic surface: 560.791  Hydrophilic surface: 120.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.