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


PUBCHEM-ZINC06645122

 MMsINC code: MMs03833229
Type: Neutral
Formula: C25H19ClFNO3S2
SMILES:   Clc1cc(ccc1OCc1cc(F)ccc1)\C=C\1/SC(=S)N(Cc2ccc(OC)cc2)C/1=O
InChI:   InChI=1/C25H19ClFNO3S2/c1-30-20-8-5-16(6-9-20)14-28-24(29)23(33-25(28)32)13-17-7-10-22(21(26)12-17)31-15-18-3-2-4-19(27)11-18/h2-13H,14-15H2,1H3/b23-13+

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)=115.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.014 g/mol  logS: -8.90378  SlogP: 7.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566477  Sterimol/B1: 2.28613  Sterimol/B2: 2.34359  Sterimol/B3: 5.25692
  Sterimol/B4: 10.7609  Sterimol/L: 18.7132 
 
 Surface and Volume Properties
  Accessible surface: 739.756  Positive charged surface: 366.104  Negative charged surface: 373.652  Volume: 435.375
  Hydrophobic surface: 596.917  Hydrophilic surface: 142.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.