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


ENAMINE-ZINC05937904

 MMsINC code: MMs01646921
Type: Neutral
Formula: C15H15N3O2S2
SMILES:   S1CC(N2C1(CCC2=O)C)C(=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C15H15N3O2S2/c1-15-7-6-12(19)18(15)10(8-21-15)13(20)17-14-16-9-4-2-3-5-11(9)22-14/h2-5,10H,6-8H2,1H3,(H,16,17,20)/t10-,15-/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)=69.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.436 g/mol  logS: -4.69682  SlogP: 2.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606127  Sterimol/B1: 2.35131  Sterimol/B2: 3.62904  Sterimol/B3: 5.34212
  Sterimol/B4: 5.92278  Sterimol/L: 16.158 
 
 Surface and Volume Properties
  Accessible surface: 530.481  Positive charged surface: 296.638  Negative charged surface: 233.843  Volume: 290
  Hydrophobic surface: 373.093  Hydrophilic surface: 157.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.