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


PUBCHEM-ZINC03061696

 MMsINC code: MMs02988245
Type: Ionized
Formula: C20H29ClN3O2S+
SMILES:   Clc1cc(NC(=S)NCc2oc(cc2)C[NH+](CCCC)CC)c(OC)cc1
InChI:   InChI=1/C20H28ClN3O2S/c1-4-6-11-24(5-2)14-17-9-8-16(26-17)13-22-20(27)23-18-12-15(21)7-10-19(18)25-3/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,22,23,27)/p+1

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)=35.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.99 g/mol  logS: -6.32036  SlogP: 4.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378835  Sterimol/B1: 2.43953  Sterimol/B2: 3.19785  Sterimol/B3: 4.78453
  Sterimol/B4: 8.54901  Sterimol/L: 19.9885 
 
 Surface and Volume Properties
  Accessible surface: 764.252  Positive charged surface: 495.337  Negative charged surface: 268.914  Volume: 409
  Hydrophobic surface: 605.618  Hydrophilic surface: 158.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02988244
PUBCHEM-ZINC03061696