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


ENAMINE-ZINC06830969

 MMsINC code: MMs01700847
Type: Neutral
Formula: C20H24FN3O2S2
SMILES:   S(=O)(=O)(N1C(CCCC1C)C)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChI:   InChI=1/C20H24FN3O2S2/c1-14-4-3-5-15(2)24(14)28(25,26)19-12-10-18(11-13-19)23-20(27)22-17-8-6-16(21)7-9-17/h6-15H,3-5H2,1-2H3,(H2,22,23,27)/t14-,15-/m1/s1

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)=164.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -6.0858  SlogP: 4.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539599  Sterimol/B1: 2.38328  Sterimol/B2: 3.92396  Sterimol/B3: 4.29056
  Sterimol/B4: 6.85011  Sterimol/L: 19.622 
 
 Surface and Volume Properties
  Accessible surface: 642.974  Positive charged surface: 367.451  Negative charged surface: 275.522  Volume: 374.5
  Hydrophobic surface: 480.435  Hydrophilic surface: 162.539
 
 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.