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


PUBCHEM-ZINC06488530

 MMsINC code: MMs03763273
Type: Ionized
Formula: C14H19ClN3O2S+
SMILES:   Clc1cc2C[NH+](CC3CC3)C(CN3S(=O)(=O)Nc(c1)c23)C
InChI:   InChI=1/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3/p+1/t9-/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)=42.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.844 g/mol  logS: -2.8602  SlogP: 1.2801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926891  Sterimol/B1: 2.40685  Sterimol/B2: 2.53404  Sterimol/B3: 4.65621
  Sterimol/B4: 9.6892  Sterimol/L: 13.3125 
 
 Surface and Volume Properties
  Accessible surface: 521.2  Positive charged surface: 285.622  Negative charged surface: 235.577  Volume: 289.125
  Hydrophobic surface: 349.774  Hydrophilic surface: 171.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03763272
PUBCHEM-ZINC06488530