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


ENAMINE-ZINC04501224

 MMsINC code: MMs01543691
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H24N4OS/c1-13-7-4-5-10-16(13)21-12-19-20-18(21)24-11-17(23)22-14(2)8-6-9-15(22)3/h4-5,7,10,12,14-15H,6,8-9,11H2,1-3H3/t14-,15-/m1/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)=112.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.96001  SlogP: 3.45732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792775  Sterimol/B1: 2.2926  Sterimol/B2: 4.1737  Sterimol/B3: 5.77489
  Sterimol/B4: 5.89156  Sterimol/L: 16.1301 
 
 Surface and Volume Properties
  Accessible surface: 599.189  Positive charged surface: 381.435  Negative charged surface: 217.754  Volume: 337.25
  Hydrophobic surface: 482.528  Hydrophilic surface: 116.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.