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


CHEMBRIDGE-ZINC02082376

 MMsINC code: MMs00701863
Type: Neutral
Formula: C15H21N3OS
SMILES:   s1c2CCC(Cc2c2c1N=C(N(N)C2=O)CCCC)C
InChI:   InChI=1/C15H21N3OS/c1-3-4-5-12-17-14-13(15(19)18(12)16)10-8-9(2)6-7-11(10)20-14/h9H,3-8,16H2,1-2H3/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)=61.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -4.97999  SlogP: 3.42254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223055  Sterimol/B1: 2.88596  Sterimol/B2: 2.99369  Sterimol/B3: 3.10541
  Sterimol/B4: 6.55621  Sterimol/L: 17.139 
 
 Surface and Volume Properties
  Accessible surface: 527.608  Positive charged surface: 376.431  Negative charged surface: 151.177  Volume: 282.5
  Hydrophobic surface: 388.949  Hydrophilic surface: 138.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.