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


COMGENEX-ZINC00326812

 MMsINC code: MMs01123440
Type: Neutral
Formula: C12H17N3O2S
SMILES:   s1c(cnc1NC(=O)CN(CC1CC1)C(=O)C)C
InChI:   InChI=1/C12H17N3O2S/c1-8-5-13-12(18-8)14-11(17)7-15(9(2)16)6-10-3-4-10/h5,10H,3-4,6-7H2,1-2H3,(H,13,14,17)

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)=54.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -2.07438  SlogP: 1.64852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661105  Sterimol/B1: 3.38891  Sterimol/B2: 3.52191  Sterimol/B3: 3.8332
  Sterimol/B4: 5.78686  Sterimol/L: 16.203 
 
 Surface and Volume Properties
  Accessible surface: 517.044  Positive charged surface: 338.125  Negative charged surface: 178.918  Volume: 255.625
  Hydrophobic surface: 383.885  Hydrophilic surface: 133.159
 
 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.