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


CHEMBRIDGE-ZINC00368568

 MMsINC code: MMs00610678
Type: Neutral
Formula: C14H17N3OS2
SMILES:   s1c(nnc1SCC)NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C14H17N3OS2/c1-3-11(10-8-6-5-7-9-10)12(18)15-13-16-17-14(20-13)19-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,16,18)/t11-/m1/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)=52.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.442 g/mol  logS: -6.02189  SlogP: 3.7824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452631  Sterimol/B1: 2.20705  Sterimol/B2: 2.80935  Sterimol/B3: 4.21805
  Sterimol/B4: 7.37699  Sterimol/L: 16.6234 
 
 Surface and Volume Properties
  Accessible surface: 563.906  Positive charged surface: 316.063  Negative charged surface: 247.844  Volume: 286.875
  Hydrophobic surface: 398.417  Hydrophilic surface: 165.489
 
 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.