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


ENAMINE-ZINC03425517

 MMsINC code: MMs01434186
Type: Neutral
Formula: C14H25N5OS
SMILES:   S(CC(=O)N(CC(C)C)CC(C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C14H25N5OS/c1-9(2)6-19(7-10(3)4)13(20)8-21-14-17-11(15)5-12(16)18-14/h5,9-10H,6-8H2,1-4H3,(H4,15,16,17,18)

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)=21.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.454 g/mol  logS: -3.50324  SlogP: 1.8737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718014  Sterimol/B1: 2.40097  Sterimol/B2: 3.62677  Sterimol/B3: 3.97866
  Sterimol/B4: 7.73816  Sterimol/L: 16.2295 
 
 Surface and Volume Properties
  Accessible surface: 569.74  Positive charged surface: 382.236  Negative charged surface: 187.504  Volume: 305.75
  Hydrophobic surface: 257.65  Hydrophilic surface: 312.09
 
 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.