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


PUBCHEM-ZINC00900555

 MMsINC code: MMs02742139
Type: Neutral
Formula: C11H19N5S
SMILES:   S(C)c1nc(nc(n1)NC(C)(C)C)NC1CC1
InChI:   InChI=1/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

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)=-34.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.374 g/mol  logS: -4.40375  SlogP: 2.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661094  Sterimol/B1: 2.38308  Sterimol/B2: 4.44234  Sterimol/B3: 4.86549
  Sterimol/B4: 5.45207  Sterimol/L: 14.2547 
 
 Surface and Volume Properties
  Accessible surface: 500.214  Positive charged surface: 324.434  Negative charged surface: 175.78  Volume: 252.875
  Hydrophobic surface: 281.517  Hydrophilic surface: 218.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.