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


PUBCHEM-ZINC05498612

 MMsINC code: MMs03287519
Type: Neutral
Formula: C12H16N4S
SMILES:   S\1\C(=N\c2ccc(N(C)C)cc2)\N(C)/C/1=N\C
InChI:   InChI=1/C12H16N4S/c1-13-11-16(4)12(17-11)14-9-5-7-10(8-6-9)15(2)3/h5-8H,1-4H3/b13-11+,14-12-

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)=85.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -3.23788  SlogP: 2.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669652  Sterimol/B1: 2.35325  Sterimol/B2: 2.99707  Sterimol/B3: 4.36842
  Sterimol/B4: 4.9866  Sterimol/L: 14.9569 
 
 Surface and Volume Properties
  Accessible surface: 493.135  Positive charged surface: 367.638  Negative charged surface: 125.497  Volume: 247.625
  Hydrophobic surface: 406.919  Hydrophilic surface: 86.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.