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


PUBCHEM-ZINC05669436

 MMsINC code: MMs03341223
Type: Neutral
Formula: C19H19ClN4S
SMILES:   Clc1cc(ccc1)\C=N\N1C(=NNC1=S)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H19ClN4S/c1-19(2,3)15-9-7-14(8-10-15)17-22-23-18(25)24(17)21-12-13-5-4-6-16(20)11-13/h4-12H,1-3H3,(H,23,25)/b21-12+

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)=168.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.908 g/mol  logS: -7.82348  SlogP: 4.5233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322066  Sterimol/B1: 2.37169  Sterimol/B2: 4.87518  Sterimol/B3: 5.61889
  Sterimol/B4: 7.44404  Sterimol/L: 15.693 
 
 Surface and Volume Properties
  Accessible surface: 613.143  Positive charged surface: 293.141  Negative charged surface: 320.001  Volume: 347.75
  Hydrophobic surface: 407.29  Hydrophilic surface: 205.853
 
 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: no related molecules available.