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


ENAMINE-ZINC03546789

 MMsINC code: MMs01501197
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1c2CCCCc2cc1C(=O)NNC(=C)c1cccnc1
InChI:   InChI=1/C16H17N3OS/c1-11(13-6-4-8-17-10-13)18-19-16(20)15-9-12-5-2-3-7-14(12)21-15/h4,6,8-10,18H,1-3,5,7H2,(H,19,20)

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)=82.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.19532  SlogP: 2.92714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00871602  Sterimol/B1: 2.21455  Sterimol/B2: 2.9154  Sterimol/B3: 2.98704
  Sterimol/B4: 5.67797  Sterimol/L: 18.4359 
 
 Surface and Volume Properties
  Accessible surface: 545.176  Positive charged surface: 345.048  Negative charged surface: 200.128  Volume: 287.125
  Hydrophobic surface: 439.612  Hydrophilic surface: 105.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.