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


PUBCHEM-ZINC00667868

 MMsINC code: MMs02723822
Type: Neutral
Formula: C20H22N4S2
SMILES:   s1cc(nc1Nc1cnc(SC)nc1)-c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C20H22N4S2/c1-25-19-21-11-17(12-22-19)23-20-24-18(13-26-20)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,23,24)

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)=80.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.556 g/mol  logS: -8.34573  SlogP: 6.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239001  Sterimol/B1: 2.01576  Sterimol/B2: 3.34337  Sterimol/B3: 3.75109
  Sterimol/B4: 6.38875  Sterimol/L: 21.9888 
 
 Surface and Volume Properties
  Accessible surface: 662.242  Positive charged surface: 425.076  Negative charged surface: 237.166  Volume: 366.25
  Hydrophobic surface: 546.844  Hydrophilic surface: 115.398
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.