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


ENAMINE-ZINC03311519

 MMsINC code: MMs01364188
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCCC1
InChI:   InChI=1/C15H19N3OS/c19-14-13-10-5-1-2-6-11(10)20-15(13)17-12(16-14)9-18-7-3-4-8-18/h1-9H2,(H,16,17,19)

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)=40.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.69554  SlogP: 2.49604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035594  Sterimol/B1: 2.9184  Sterimol/B2: 3.47105  Sterimol/B3: 4.28216
  Sterimol/B4: 4.69262  Sterimol/L: 15.8149 
 
 Surface and Volume Properties
  Accessible surface: 507.363  Positive charged surface: 378.158  Negative charged surface: 129.205  Volume: 273.625
  Hydrophobic surface: 429.947  Hydrophilic surface: 77.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01364189
ENAMINE-ZINC03311519