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


ENAMINE-ZINC02626569

 MMsINC code: MMs01259206
Type: Neutral
Formula: C23H18ClFN2O3S2
SMILES:   Clc1c2c(sc1C(=O)N1CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC1)cc(F)cc2
InChI:   InChI=1/C23H18ClFN2O3S2/c24-21-19-8-6-17(25)14-20(19)31-22(21)23(28)26-9-11-27(12-10-26)32(29,30)18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14H,9-12H2

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)=99.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.991 g/mol  logS: -7.84226  SlogP: 4.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780151  Sterimol/B1: 3.14715  Sterimol/B2: 4.20128  Sterimol/B3: 5.42524
  Sterimol/B4: 8.0195  Sterimol/L: 18.4737 
 
 Surface and Volume Properties
  Accessible surface: 694.969  Positive charged surface: 320.54  Negative charged surface: 359.038  Volume: 407
  Hydrophobic surface: 615.566  Hydrophilic surface: 79.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.