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


CHEMBRIDGE-ZINC04950834

 MMsINC code: MMs00813689
Type: Neutral
Formula: C17H11ClFNO2S2
SMILES:   Clc1cc(F)c(cc1)-c1oc(cc1)\C=C\1/SC(=S)N(CC=C)C/1=O
InChI:   InChI=1/C17H11ClFNO2S2/c1-2-7-20-16(21)15(24-17(20)23)9-11-4-6-14(22-11)12-5-3-10(18)8-13(12)19/h2-6,8-9H,1,7H2/b15-9+

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)=60.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.863 g/mol  logS: -7.9102  SlogP: 5.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570971  Sterimol/B1: 2.44827  Sterimol/B2: 3.55488  Sterimol/B3: 4.49685
  Sterimol/B4: 8.17441  Sterimol/L: 15.2889 
 
 Surface and Volume Properties
  Accessible surface: 582.183  Positive charged surface: 240.118  Negative charged surface: 342.066  Volume: 317.75
  Hydrophobic surface: 405.829  Hydrophilic surface: 176.354
 
 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.