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


PUBCHEM-ZINC03662376

 MMsINC code: MMs03036340
Type: Ionized
Formula: C22H31ClN3OS+
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCC[NH+]2CCC(CC2)C)cc1C
InChI:   InChI=1/C22H30ClN3OS/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-27-20)22(28)24-19-6-7-21(23)18(2)15-19/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,28)/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)=44.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.029 g/mol  logS: -6.53465  SlogP: 4.41172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335345  Sterimol/B1: 1.99583  Sterimol/B2: 3.32049  Sterimol/B3: 4.29152
  Sterimol/B4: 12.2534  Sterimol/L: 19.7619 
 
 Surface and Volume Properties
  Accessible surface: 730.665  Positive charged surface: 452.208  Negative charged surface: 278.457  Volume: 422.625
  Hydrophobic surface: 629.69  Hydrophilic surface: 100.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03036339
PUBCHEM-ZINC03662376