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


ACROSORGANICS-ZINC03921266

 MMsINC code: MMs00016390
Type: Neutral
Formula: C25H25N2S2+
SMILES:   s1c2c([n+](CC)c1\C=C\C=C\C=C\C=C\1/Sc3c(N/1CC)cccc3)cccc2
InChI:   InChI=1/C25H25N2S2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+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)=103.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.621 g/mol  logS: -7.78083  SlogP: 7.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078511  Sterimol/B1: 2.05962  Sterimol/B2: 2.57898  Sterimol/B3: 3.42771
  Sterimol/B4: 7.8144  Sterimol/L: 23.9153 
 
 Surface and Volume Properties
  Accessible surface: 731.708  Positive charged surface: 399.723  Negative charged surface: 331.984  Volume: 419.125
  Hydrophobic surface: 618.966  Hydrophilic surface: 112.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.