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


ENAMINE-ZINC03425800

 MMsINC code: MMs01434377
Type: Neutral
Formula: C16H21N5OS
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21)/t11-/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)=11.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.444 g/mol  logS: -4.50608  SlogP: 1.87057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455007  Sterimol/B1: 2.12332  Sterimol/B2: 2.473  Sterimol/B3: 4.6058
  Sterimol/B4: 8.26544  Sterimol/L: 19.0003 
 
 Surface and Volume Properties
  Accessible surface: 631.429  Positive charged surface: 406.479  Negative charged surface: 224.95  Volume: 319.625
  Hydrophobic surface: 356.58  Hydrophilic surface: 274.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.