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


ENAMINE-ZINC06307536

 MMsINC code: MMs01660767
Type: Neutral
Formula: C16H22N4OS
SMILES:   S(CC(=O)Nc1c(cccc1C(C)C)C(C)C)c1[nH]ncn1
InChI:   InChI=1/C16H22N4OS/c1-10(2)12-6-5-7-13(11(3)4)15(12)19-14(21)8-22-16-17-9-18-20-16/h5-7,9-11H,8H2,1-4H3,(H,19,21)(H,17,18,20)

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)=94.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -5.98477  SlogP: 3.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107063  Sterimol/B1: 2.34609  Sterimol/B2: 2.43702  Sterimol/B3: 4.95146
  Sterimol/B4: 8.90912  Sterimol/L: 15.6055 
 
 Surface and Volume Properties
  Accessible surface: 577.94  Positive charged surface: 385.597  Negative charged surface: 192.343  Volume: 312.875
  Hydrophobic surface: 325.033  Hydrophilic surface: 252.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.