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


ENAMINE-ZINC04469200

 MMsINC code: MMs01539645
Type: Neutral
Formula: C20H23FN4O2S
SMILES:   S(C(C(=O)NCc1occc1)C)c1nnc(n1CC(C)C)-c1ccccc1F
InChI:   InChI=1/C20H23FN4O2S/c1-13(2)12-25-18(16-8-4-5-9-17(16)21)23-24-20(25)28-14(3)19(26)22-11-15-7-6-10-27-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,26)/t14-/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)=61.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -7.23117  SlogP: 4.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583867  Sterimol/B1: 2.14222  Sterimol/B2: 3.75568  Sterimol/B3: 4.15489
  Sterimol/B4: 8.00915  Sterimol/L: 20.0657 
 
 Surface and Volume Properties
  Accessible surface: 678.296  Positive charged surface: 377.256  Negative charged surface: 301.04  Volume: 378
  Hydrophobic surface: 512.823  Hydrophilic surface: 165.473
 
 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: no related molecules available.