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


CHEMDIV-ZINC06802772

 MMsINC code: MMs01029865
Type: Neutral
Formula: C14H19N3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCCC
InChI:   InChI=1/C14H19N3O2S/c1-4-5-15-11(18)7-17-12(19)8-20-14-13(17)9(2)6-10(3)16-14/h6H,4-5,7-8H2,1-3H3,(H,15,18)

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)=82.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -2.87975  SlogP: 1.66334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158764  Sterimol/B1: 3.5342  Sterimol/B2: 3.71889  Sterimol/B3: 5.26503
  Sterimol/B4: 6.73529  Sterimol/L: 15.0842 
 
 Surface and Volume Properties
  Accessible surface: 540.121  Positive charged surface: 357.413  Negative charged surface: 182.709  Volume: 278.875
  Hydrophobic surface: 387.891  Hydrophilic surface: 152.23
 
 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.