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


CHEMDIV-ZINC05135409

 MMsINC code: MMs00990938
Type: Ionized
Formula: C22H27ClN3OS+
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCC[NH+](CC)CC)cccc3)cc1
InChI:   InChI=1/C22H26ClN3OS/c1-3-26(4-2)15-7-14-24-22(27)20-21(18-8-5-6-9-19(18)25-20)28-17-12-10-16(23)11-13-17/h5-6,8-13,25H,3-4,7,14-15H2,1-2H3,(H,24,27)/p+1

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)=36.5874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.997 g/mol  logS: -6.28307  SlogP: 4.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958276  Sterimol/B1: 2.21061  Sterimol/B2: 5.55165  Sterimol/B3: 6.61622
  Sterimol/B4: 8.42817  Sterimol/L: 17.378 
 
 Surface and Volume Properties
  Accessible surface: 723.127  Positive charged surface: 429.538  Negative charged surface: 290.058  Volume: 410.5
  Hydrophobic surface: 613.037  Hydrophilic surface: 110.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00990937
CHEMDIV-ZINC05135409