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


IBS-ZINC02374250

 MMsINC code: MMs01846699
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S1\C(=C/c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C21H26N4O2S/c1-2-3-15-27-18-7-5-17(6-8-18)16-19-20(26)23-21(28-19)25-13-11-24(12-14-25)10-4-9-22/h5-8,16H,2-4,10-15H2,1H3/b19-16-

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)=105.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.48004  SlogP: 3.36708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193652  Sterimol/B1: 3.16739  Sterimol/B2: 3.4527  Sterimol/B3: 3.94923
  Sterimol/B4: 8.88923  Sterimol/L: 22.7986 
 
 Surface and Volume Properties
  Accessible surface: 726.336  Positive charged surface: 501.049  Negative charged surface: 225.288  Volume: 389.125
  Hydrophobic surface: 510.048  Hydrophilic surface: 216.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01846700
IBS-ZINC02374250