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


PUBCHEM-ZINC03730419

 MMsINC code: MMs03060725
Type: Ionized
Formula: C16H17ClF3N2S+
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCNCC1)c1sccc1
InChI:   InChI=1/C16H16ClF3N2S/c17-13-4-3-11(10-12(13)16(18,19)20)15(14-2-1-9-23-14)22-7-5-21-6-8-22/h1-4,9-10,15,21H,5-8H2/p+1/t15-/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)=69.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.839 g/mol  logS: -4.51313  SlogP: 3.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211604  Sterimol/B1: 2.44714  Sterimol/B2: 3.76147  Sterimol/B3: 4.83544
  Sterimol/B4: 9.52964  Sterimol/L: 13.5032 
 
 Surface and Volume Properties
  Accessible surface: 548.907  Positive charged surface: 277.988  Negative charged surface: 270.919  Volume: 310.875
  Hydrophobic surface: 415.607  Hydrophilic surface: 133.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03060724
PUBCHEM-ZINC03730419