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


ENAMINE-ZINC02626006

 MMsINC code: MMs01258779
Type: Neutral
Formula: C25H27N4O3S2+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2cc(ccc2C)C)CC1)-c1c
cccc1
InChI:   InChI=1/C25H26N4O3S2/c1-17-8-9-18(2)21(14-17)34(31,32)29-12-10-28(11-13-29)15-22-26-24(30)23-20(16-33-25(23)27-22)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,26,27,30)/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)=83.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.648 g/mol  logS: -6.94747  SlogP: 2.39474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617757  Sterimol/B1: 2.0175  Sterimol/B2: 4.23498  Sterimol/B3: 4.32764
  Sterimol/B4: 9.15242  Sterimol/L: 20.7658 
 
 Surface and Volume Properties
  Accessible surface: 775.678  Positive charged surface: 460.579  Negative charged surface: 315.099  Volume: 457.125
  Hydrophobic surface: 637.951  Hydrophilic surface: 137.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs01258780
ENAMINE-ZINC02626006