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


ENAMINE-ZINC07002089

 MMsINC code: MMs01718231
Type: Neutral
Formula: C17H18F2N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1cc(F)cc(F)c1
InChI:   InChI=1/C17H18F2N2O2S/c18-13-8-12(9-14(19)10-13)17(22)20-11-15(16-2-1-7-24-16)21-3-5-23-6-4-21/h1-2,7-10,15H,3-6,11H2,(H,20,22)/t15-/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)=74.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.405 g/mol  logS: -3.88491  SlogP: 2.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23094  Sterimol/B1: 2.45452  Sterimol/B2: 4.12008  Sterimol/B3: 4.7715
  Sterimol/B4: 9.4282  Sterimol/L: 13.7584 
 
 Surface and Volume Properties
  Accessible surface: 562.539  Positive charged surface: 332.449  Negative charged surface: 230.09  Volume: 309.5
  Hydrophobic surface: 515.669  Hydrophilic surface: 46.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01718232
ENAMINE-ZINC07002089