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


CHEMDIV-ZINC02498114

 MMsINC code: MMs00881940
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1noc(c1)CC(C)C
InChI:   InChI=1/C16H17N3O2S/c1-9(2)6-10-7-13(19-21-10)15(20)18-16-12(8-17)11-4-3-5-14(11)22-16/h7,9H,3-6H2,1-2H3,(H,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)=87.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.58927  SlogP: 3.54719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262774  Sterimol/B1: 2.47797  Sterimol/B2: 4.10244  Sterimol/B3: 4.4691
  Sterimol/B4: 4.97186  Sterimol/L: 18.4709 
 
 Surface and Volume Properties
  Accessible surface: 574.936  Positive charged surface: 359.179  Negative charged surface: 215.757  Volume: 292.875
  Hydrophobic surface: 394.378  Hydrophilic surface: 180.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.