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


CHEMDIV-ZINC06802883

 MMsINC code: MMs01029989
Type: Neutral
Formula: C18H18FN3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCc1ccccc1F
InChI:   InChI=1/C18H18FN3O2S/c1-11-7-12(2)21-18-17(11)22(16(24)10-25-18)9-15(23)20-8-13-5-3-4-6-14(13)19/h3-7H,8-10H2,1-2H3,(H,20,23)

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)=112.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -4.41365  SlogP: 2.85904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951466  Sterimol/B1: 2.29539  Sterimol/B2: 3.32089  Sterimol/B3: 6.06022
  Sterimol/B4: 6.99061  Sterimol/L: 16.9627 
 
 Surface and Volume Properties
  Accessible surface: 605.147  Positive charged surface: 350.469  Negative charged surface: 254.678  Volume: 326
  Hydrophobic surface: 476.813  Hydrophilic surface: 128.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.