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


COMGENEX-ZINC06727614

 MMsINC code: MMs01195768
Type: Ionized
Formula: C14H20FN2OS+
SMILES:   S1C(CC)C(=O)N(CC[NH2+]C)C1c1ccc(F)cc1
InChI:   InChI=1/C14H19FN2OS/c1-3-12-13(18)17(9-8-16-2)14(19-12)10-4-6-11(15)7-5-10/h4-7,12,14,16H,3,8-9H2,1-2H3/p+1/t12-,14+/m1/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)=35.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.391 g/mol  logS: -3.01298  SlogP: 1.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13086  Sterimol/B1: 2.41855  Sterimol/B2: 3.81248  Sterimol/B3: 4.06366
  Sterimol/B4: 9.17241  Sterimol/L: 13.3194 
 
 Surface and Volume Properties
  Accessible surface: 520.393  Positive charged surface: 351.026  Negative charged surface: 169.368  Volume: 276.625
  Hydrophobic surface: 375.234  Hydrophilic surface: 145.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01195767
COMGENEX-ZINC06727614