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


NCID-ZINC04825052

 MMsINC code: MMs02410471
Type: Neutral
Formula: C31H29N2S2+
SMILES:   s1c2c([n+](CC)c1\C=C(/C=C\1/Sc3c(N/1CC)c1c(cc3)cccc1)\CC)c1c
(cc2)cccc1
InChI:   InChI=1/C31H29N2S2/c1-4-21(19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28)20-29-33(6-3)31-25-14-10-8-12-23(25)16-18-27(31)35-29/h7-20H,4-6H2,1-3H3/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)=342.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.719 g/mol  logS: -10.4302  SlogP: 9.0485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982348  Sterimol/B1: 2.18217  Sterimol/B2: 3.69855  Sterimol/B3: 4.83029
  Sterimol/B4: 9.14107  Sterimol/L: 19.495 
 
 Surface and Volume Properties
  Accessible surface: 731.893  Positive charged surface: 405.502  Negative charged surface: 305.551  Volume: 476.125
  Hydrophobic surface: 616.937  Hydrophilic surface: 114.956
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.