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


PUBCHEM-ZINC03662381

 MMsINC code: MMs03036349
Type: Neutral
Formula: C20H26ClN3OS
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCCN2CCCC2)cc1C
InChI:   InChI=1/C20H26ClN3OS/c1-16-14-17(7-8-19(16)21)22-20(26)24(15-18-6-4-13-25-18)12-5-11-23-9-2-3-10-23/h4,6-8,13-14H,2-3,5,9-12,15H2,1H3,(H,22,26)

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)=90.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.967 g/mol  logS: -5.84205  SlogP: 5.19272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960658  Sterimol/B1: 2.14246  Sterimol/B2: 3.40372  Sterimol/B3: 6.43187
  Sterimol/B4: 10.188  Sterimol/L: 17.1328 
 
 Surface and Volume Properties
  Accessible surface: 678.745  Positive charged surface: 410.955  Negative charged surface: 267.791  Volume: 380.375
  Hydrophobic surface: 620.367  Hydrophilic surface: 58.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03036350
PUBCHEM-ZINC03662381