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


PUBCHEM-ZINC05950412

 MMsINC code: MMs03457139
Type: Neutral
Formula: C13H19N3O3S
SMILES:   s1cc(nc1C1N(CCC1)C(OC(C)(C)C)=O)C(=O)N
InChI:   InChI=1/C13H19N3O3S/c1-13(2,3)19-12(18)16-6-4-5-9(16)11-15-8(7-20-11)10(14)17/h7,9H,4-6H2,1-3H3,(H2,14,17)/t9-/m0/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)=37.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.379 g/mol  logS: -2.14234  SlogP: 2.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140281  Sterimol/B1: 2.48485  Sterimol/B2: 3.3791  Sterimol/B3: 4.25659
  Sterimol/B4: 8.09183  Sterimol/L: 13.5708 
 
 Surface and Volume Properties
  Accessible surface: 527.326  Positive charged surface: 350.971  Negative charged surface: 176.356  Volume: 274.75
  Hydrophobic surface: 344.692  Hydrophilic surface: 182.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.