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


PUBCHEM-ZINC04733276

 MMsINC code: MMs03163938
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(CC1CC1)C(=O)CCC)C
InChI:   InChI=1/C14H21N3O2S/c1-3-4-13(19)17(8-11-5-6-11)9-12(18)16-14-15-7-10(2)20-14/h7,11H,3-6,8-9H2,1-2H3,(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)=48.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.79137  SlogP: 2.42872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688975  Sterimol/B1: 2.4667  Sterimol/B2: 3.16115  Sterimol/B3: 4.15627
  Sterimol/B4: 8.88396  Sterimol/L: 16.2337 
 
 Surface and Volume Properties
  Accessible surface: 572.577  Positive charged surface: 390.33  Negative charged surface: 182.247  Volume: 291.375
  Hydrophobic surface: 419.396  Hydrophilic surface: 153.181
 
 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.