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


ENAMINE-ZINC05263377

 MMsINC code: MMs01604671
Type: Neutral
Formula: C19H17ClFN3O2S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nccn2-c2cc(F)ccc2)cc1C
InChI:   InChI=1/C19H17ClFN3O2S/c1-12-8-16(17(26-2)10-15(12)20)23-18(25)11-27-19-22-6-7-24(19)14-5-3-4-13(21)9-14/h3-10H,11H2,1-2H3,(H,23,25)

Download   format file 
Drug Similarity  |  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)=110.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.881 g/mol  logS: -6.56666  SlogP: 4.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291643  Sterimol/B1: 1.99519  Sterimol/B2: 2.53987  Sterimol/B3: 4.07973
  Sterimol/B4: 9.17702  Sterimol/L: 17.9354 
 
 Surface and Volume Properties
  Accessible surface: 656.702  Positive charged surface: 384.892  Negative charged surface: 271.81  Volume: 355.25
  Hydrophobic surface: 557.241  Hydrophilic surface: 99.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.