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


PUBCHEM-ZINC03729340

 MMsINC code: MMs03060316
Type: Neutral
Formula: C16H16ClF3N2S
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C16H16ClF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2/t15-/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)=95.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.831 g/mol  logS: -4.84878  SlogP: 4.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302442  Sterimol/B1: 2.51313  Sterimol/B2: 2.83254  Sterimol/B3: 6.15212
  Sterimol/B4: 9.20411  Sterimol/L: 11.7104 
 
 Surface and Volume Properties
  Accessible surface: 528.683  Positive charged surface: 271.295  Negative charged surface: 257.388  Volume: 301
  Hydrophobic surface: 423.543  Hydrophilic surface: 105.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03060317
PUBCHEM-ZINC03729340