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


PUBCHEM-ZINC02029803

 MMsINC code: MMs02858752
Type: Ionized
Formula: C18H21ClNOS+
SMILES:   Clc1cc2c(Sc3c(CC2OCC[NH+](C)C)cccc3)cc1
InChI:   InChI=1/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,12,16H,9-11H2,1-2H3/p+1/t16-/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)=73.4013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.891 g/mol  logS: -5.138  SlogP: 3.34497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27942  Sterimol/B1: 3.89921  Sterimol/B2: 4.46511  Sterimol/B3: 6.02019
  Sterimol/B4: 6.18997  Sterimol/L: 12.6607 
 
 Surface and Volume Properties
  Accessible surface: 545.252  Positive charged surface: 340.331  Negative charged surface: 204.922  Volume: 327.5
  Hydrophobic surface: 470.463  Hydrophilic surface: 74.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02858751
PUBCHEM-ZINC02029803