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


ENAMINE-ZINC04829183

 MMsINC code: MMs01554329
Type: Neutral
Formula: C18H22FN3O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H22FN3O2S/c1-4-5-15-10-16(23)22-18(21-15)25-12(3)17(24)20-11(2)13-6-8-14(19)9-7-13/h6-12H,4-5H2,1-3H3,(H,20,24)(H,21,22,23)/t11-,12+/m1/s1

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)=25.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.62746  SlogP: 3.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866873  Sterimol/B1: 1.969  Sterimol/B2: 3.3397  Sterimol/B3: 4.41326
  Sterimol/B4: 8.39427  Sterimol/L: 16.4213 
 
 Surface and Volume Properties
  Accessible surface: 632.092  Positive charged surface: 358.323  Negative charged surface: 273.768  Volume: 339.625
  Hydrophobic surface: 427.775  Hydrophilic surface: 204.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.