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


CHEMDIV-ZINC05034019

 MMsINC code: MMs00981082
Type: Neutral
Formula: C20H22FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCCCC1C)-c1ccccc1F)C
InChI:   InChI=1/C20H22FN3OS/c1-12-7-3-6-10-16(12)22-19(25)17-11-14-18(23-24(2)20(14)26-17)13-8-4-5-9-15(13)21/h4-5,8-9,11-12,16H,3,6-7,10H2,1-2H3,(H,22,25)/t12-,16-/m0/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)=79.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -6.64198  SlogP: 5.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447894  Sterimol/B1: 2.19878  Sterimol/B2: 4.97929  Sterimol/B3: 5.56267
  Sterimol/B4: 6.57377  Sterimol/L: 18.3515 
 
 Surface and Volume Properties
  Accessible surface: 629.606  Positive charged surface: 386.244  Negative charged surface: 237.673  Volume: 350.75
  Hydrophobic surface: 556.814  Hydrophilic surface: 72.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.