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


COMGENEX-ZINC06832859

 MMsINC code: MMs01212159
Type: Neutral
Formula: C17H22FN3O2S
SMILES:   S1CC(=O)N(C(C(=O)N2CCN(CC2)C)C)C1c1ccc(F)cc1
InChI:   InChI=1/C17H22FN3O2S/c1-12(16(23)20-9-7-19(2)8-10-20)21-15(22)11-24-17(21)13-3-5-14(18)6-4-13/h3-6,12,17H,7-11H2,1-2H3/t12-,17+/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)=94.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -3.18197  SlogP: 1.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206825  Sterimol/B1: 2.11289  Sterimol/B2: 2.95811  Sterimol/B3: 4.9321
  Sterimol/B4: 9.45271  Sterimol/L: 13.9685 
 
 Surface and Volume Properties
  Accessible surface: 559.766  Positive charged surface: 384.91  Negative charged surface: 174.856  Volume: 325.125
  Hydrophobic surface: 460.069  Hydrophilic surface: 99.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01212160
COMGENEX-ZINC06832859