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


ANALYTICONDISCOVERY-ZINC05433727

 MMsINC code: MMs00037544
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   s1cccc1CCN1C(=O)C2N(CCN(C2)C(=O)CSC)C1=O
InChI:   InChI=1/C15H19N3O3S2/c1-22-10-13(19)16-6-7-17-12(9-16)14(20)18(15(17)21)5-4-11-3-2-8-23-11/h2-3,8,12H,4-7,9-10H2,1H3/t12-/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)=52.1267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -2.77184  SlogP: 1.12857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239964  Sterimol/B1: 2.52749  Sterimol/B2: 3.63758  Sterimol/B3: 3.91826
  Sterimol/B4: 4.20491  Sterimol/L: 20.5129 
 
 Surface and Volume Properties
  Accessible surface: 594.706  Positive charged surface: 350.145  Negative charged surface: 244.561  Volume: 313.75
  Hydrophobic surface: 454.825  Hydrophilic surface: 139.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.