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


PUBCHEM-ZINC03726256

 MMsINC code: MMs03058369
Type: Ionized
Formula: C15H17ClFN2S+
SMILES:   Clc1sc(cc1)C([NH+]1CCNCC1)c1ccccc1F
InChI:   InChI=1/C15H16ClFN2S/c16-14-6-5-13(20-14)15(19-9-7-18-8-10-19)11-3-1-2-4-12(11)17/h1-6,15,18H,7-10H2/p+1/t15-/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)=56.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.832 g/mol  logS: -4.06282  SlogP: 2.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234279  Sterimol/B1: 2.81447  Sterimol/B2: 2.93682  Sterimol/B3: 5.32912
  Sterimol/B4: 8.95212  Sterimol/L: 11.9556 
 
 Surface and Volume Properties
  Accessible surface: 513.088  Positive charged surface: 290.161  Negative charged surface: 222.927  Volume: 285.625
  Hydrophobic surface: 473.235  Hydrophilic surface: 39.853
 
 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:


MMs03058368
PUBCHEM-ZINC03726256