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


PUBCHEM-ZINC03662377

 MMsINC code: MMs03036341
Type: Neutral
Formula: C20H28ClN3OS
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCCN(CC)CC)cc1C
InChI:   InChI=1/C20H28ClN3OS/c1-4-23(5-2)11-7-12-24(15-18-8-6-13-25-18)20(26)22-17-9-10-19(21)16(3)14-17/h6,8-10,13-14H,4-5,7,11-12,15H2,1-3H3,(H,22,26)

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)=102.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.983 g/mol  logS: -5.94409  SlogP: 5.43872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140856  Sterimol/B1: 2.16496  Sterimol/B2: 3.82621  Sterimol/B3: 6.26658
  Sterimol/B4: 9.68287  Sterimol/L: 16.3124 
 
 Surface and Volume Properties
  Accessible surface: 695.886  Positive charged surface: 406.077  Negative charged surface: 289.81  Volume: 389.125
  Hydrophobic surface: 595.001  Hydrophilic surface: 100.885
 
 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


MMs03036342
PUBCHEM-ZINC03662377