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


ENAMINE-ZINC04987551

 MMsINC code: MMs01572769
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC(=O)Nc1ccccc1C(CC)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C20H20FN3O2S/c1-3-13(2)14-8-5-7-11-17(14)22-18(25)12-27-20-24-23-19(26-20)15-9-4-6-10-16(15)21/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m0/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)=90.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -8.97259  SlogP: 5.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223552  Sterimol/B1: 1.969  Sterimol/B2: 2.38674  Sterimol/B3: 4.86535
  Sterimol/B4: 8.94886  Sterimol/L: 20.1437 
 
 Surface and Volume Properties
  Accessible surface: 662.463  Positive charged surface: 366.61  Negative charged surface: 295.853  Volume: 356.5
  Hydrophobic surface: 486.094  Hydrophilic surface: 176.369
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.