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


IBS-ZINC02405635

 MMsINC code: MMs01853444
Type: Neutral
Formula: C18H21N3O2S
SMILES:   S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CCN(CC1)C
InChI:   InChI=1/C18H21N3O2S/c1-3-12-23-15-6-4-14(5-7-15)13-16-17(22)19-18(24-16)21-10-8-20(2)9-11-21/h3-7,13H,1,8-12H2,2H3/b16-13-

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)=108.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.67278  SlogP: 2.4691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330957  Sterimol/B1: 2.51128  Sterimol/B2: 2.81498  Sterimol/B3: 4.32095
  Sterimol/B4: 8.42731  Sterimol/L: 18.563 
 
 Surface and Volume Properties
  Accessible surface: 620.119  Positive charged surface: 426.34  Negative charged surface: 193.78  Volume: 330.625
  Hydrophobic surface: 449.484  Hydrophilic surface: 170.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01853445
IBS-ZINC02405635