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


PUBCHEM-ZINC00326837

 MMsINC code: MMs02655272
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)C(C)(C)C
InChI:   InChI=1/C14H21N3O2S/c1-14(2,3)17(12(19)10-5-4-6-10)9-11(18)16-13-15-7-8-20-13/h7-8,10H,4-6,9H2,1-3H3,(H,15,16,18)

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)=81.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.93063  SlogP: 2.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176525  Sterimol/B1: 2.38515  Sterimol/B2: 3.34852  Sterimol/B3: 3.9085
  Sterimol/B4: 8.82533  Sterimol/L: 13.5635 
 
 Surface and Volume Properties
  Accessible surface: 506.893  Positive charged surface: 236.991  Negative charged surface: 130.61  Volume: 283.375
  Hydrophobic surface: 393.515  Hydrophilic surface: 113.378
 
 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.