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


PUBCHEM-ZINC02696575

 MMsINC code: MMs02911196
Type: Neutral
Formula: C15H19N3O2S
SMILES:   s1cccc1\C=C(/C(=O)NCCCN1CCOCC1)\C#N
InChI:   InChI=1/C15H19N3O2S/c16-12-13(11-14-3-1-10-21-14)15(19)17-4-2-5-18-6-8-20-9-7-18/h1,3,10-11H,2,4-9H2,(H,17,19)/b13-11-

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)=69.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -2.6216  SlogP: 1.49358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305197  Sterimol/B1: 2.77045  Sterimol/B2: 3.09826  Sterimol/B3: 3.92132
  Sterimol/B4: 7.69379  Sterimol/L: 16.8298 
 
 Surface and Volume Properties
  Accessible surface: 570.894  Positive charged surface: 388.415  Negative charged surface: 182.48  Volume: 293.75
  Hydrophobic surface: 456.452  Hydrophilic surface: 114.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02911197
PUBCHEM-ZINC02696575