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


ENAMINE-ZINC03292744

 MMsINC code: MMs01354130
Type: Ionized
Formula: C25H25N6OS2+
SMILES:   s1c2CCCc2c2c1nc(nc2Sc1n-2c(nn1)C=C(c1c-2cccc1)C)C[NH+]1CCOCC
1
InChI:   InChI=1/C25H24N6OS2/c1-15-13-21-28-29-25(31(21)18-7-3-2-5-16(15)18)34-24-22-17-6-4-8-19(17)33-23(22)26-20(27-24)14-30-9-11-32-12-10-30/h2-3,5,7,13H,4,6,8-12,14H2,1H3/p+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)=115.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.648 g/mol  logS: -7.93525  SlogP: 3.46724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10664  Sterimol/B1: 2.80264  Sterimol/B2: 4.86245  Sterimol/B3: 7.61115
  Sterimol/B4: 7.83562  Sterimol/L: 16.0857 
 
 Surface and Volume Properties
  Accessible surface: 729.382  Positive charged surface: 482.465  Negative charged surface: 242.634  Volume: 446.5
  Hydrophobic surface: 632.969  Hydrophilic surface: 96.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01354129
ENAMINE-ZINC03292744