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


COMGENEX-ZINC00325546

 MMsINC code: MMs01123221
Type: Neutral
Formula: C12H19N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C)CC(C)C)C
InChI:   InChI=1/C12H19N3O2S/c1-8(2)6-15(10(4)16)7-11(17)14-12-13-5-9(3)18-12/h5,8H,6-7H2,1-4H3,(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)=49.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.369 g/mol  logS: -2.17642  SlogP: 1.89452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854091  Sterimol/B1: 3.22068  Sterimol/B2: 3.40332  Sterimol/B3: 3.74893
  Sterimol/B4: 6.27709  Sterimol/L: 15.8739 
 
 Surface and Volume Properties
  Accessible surface: 519.926  Positive charged surface: 335.504  Negative charged surface: 184.422  Volume: 260.75
  Hydrophobic surface: 389.125  Hydrophilic surface: 130.801
 
 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.