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


ENAMINE-ZINC03227130

 MMsINC code: MMs01316839
Type: Neutral
Formula: C14H15N3O2S2
SMILES:   s1c(C(OCC)=O)c(nc1NC(=S)Nc1ccccc1)C
InChI:   InChI=1/C14H15N3O2S2/c1-3-19-12(18)11-9(2)15-14(21-11)17-13(20)16-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,15,16,17,20)

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)=96.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.425 g/mol  logS: -5.11531  SlogP: 3.43712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017978  Sterimol/B1: 2.31288  Sterimol/B2: 2.7593  Sterimol/B3: 2.95828
  Sterimol/B4: 6.01931  Sterimol/L: 18.9611 
 
 Surface and Volume Properties
  Accessible surface: 569.712  Positive charged surface: 334.162  Negative charged surface: 235.549  Volume: 286.5
  Hydrophobic surface: 416.026  Hydrophilic surface: 153.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.