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


COMGENEX-ZINC06688262

 MMsINC code: MMs01183158
Type: Ionized
Formula: C14H18F3N2OS+
SMILES:   S1C(C)C(=O)N(CC[NH2+]C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H17F3N2OS/c1-9-12(20)19(8-7-18-2)13(21-9)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,13,18H,7-8H2,1-2H3/p+1/t9-,13-/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)=46.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.371 g/mol  logS: -3.57278  SlogP: 2.2681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120856  Sterimol/B1: 2.38487  Sterimol/B2: 3.66756  Sterimol/B3: 3.75363
  Sterimol/B4: 9.61976  Sterimol/L: 14.1784 
 
 Surface and Volume Properties
  Accessible surface: 536.295  Positive charged surface: 310.487  Negative charged surface: 225.807  Volume: 281.5
  Hydrophobic surface: 289.553  Hydrophilic surface: 246.742
 
 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:


MMs01183157
COMGENEX-ZINC06688262