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


ENAMINE-ZINC03456094

 MMsINC code: MMs01454041
Type: Neutral
Formula: C17H22N6OS2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)CSc1nc([nH]n1)N)C(C)(C)C
InChI:   InChI=1/C17H22N6OS2/c1-17(2,3)9-4-5-10-11(7-18)14(26-12(10)6-9)20-13(24)8-25-16-21-15(19)22-23-16/h9H,4-6,8H2,1-3H3,(H,20,24)(H3,19,21,22,23)/t9-/m0/s1

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)=86.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.536 g/mol  logS: -7.3912  SlogP: 3.20182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01949  Sterimol/B1: 2.88336  Sterimol/B2: 3.9826  Sterimol/B3: 4.29006
  Sterimol/B4: 6.1723  Sterimol/L: 21.5141 
 
 Surface and Volume Properties
  Accessible surface: 649.347  Positive charged surface: 407.362  Negative charged surface: 241.985  Volume: 357.25
  Hydrophobic surface: 287.266  Hydrophilic surface: 362.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.