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


PUBCHEM-ZINC03639870

 MMsINC code: MMs03030896
Type: Ionized
Formula: C20H20N2OS2
SMILES:   s1c2c([n+](CC[O-])c1\C=C/1\Sc3c(N\1CC)cc(cc3)C)cccc2
InChI:   InChI=1/C20H20N2OS2/c1-3-21-16-12-14(2)8-9-18(16)25-19(21)13-20-22(10-11-23)15-6-4-5-7-17(15)24-20/h4-9,12-13H,3,10-11H2,1-2H3

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)=68.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -5.33871  SlogP: 5.12472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853578  Sterimol/B1: 2.28924  Sterimol/B2: 3.86014  Sterimol/B3: 4.27412
  Sterimol/B4: 8.34973  Sterimol/L: 16.1859 
 
 Surface and Volume Properties
  Accessible surface: 601.219  Positive charged surface: 319.969  Negative charged surface: 281.25  Volume: 355.625
  Hydrophobic surface: 473.059  Hydrophilic surface: 128.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03030895
PUBCHEM-ZINC03639870