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


PUBCHEM-ZINC06514179

 MMsINC code: MMs03777850
Type: Neutral
Formula: C14H17N3S
SMILES:   S\C(=N\N=C/1\CCCC\C\1=C/c1ccccc1)\N
InChI:   InChI=1/C14H17N3S/c15-14(18)17-16-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,15,17,18)/b12-10+,16-13-

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)=102.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.377 g/mol  logS: -4.45931  SlogP: 3.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948176  Sterimol/B1: 3.0058  Sterimol/B2: 3.49613  Sterimol/B3: 5.72369
  Sterimol/B4: 6.28179  Sterimol/L: 12.6245 
 
 Surface and Volume Properties
  Accessible surface: 491.893  Positive charged surface: 309.752  Negative charged surface: 182.141  Volume: 255
  Hydrophobic surface: 358.305  Hydrophilic surface: 133.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.