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


CHEMDIV-ZINC01145961

 MMsINC code: MMs00863262
Type: Neutral
Formula: C17H15N3O2S3
SMILES:   s1c2c(nc1S(=O)(=O)CCSc1nc(cc(C)c1C#N)C)cccc2
InChI:   InChI=1/C17H15N3O2S3/c1-11-9-12(2)19-16(13(11)10-18)23-7-8-25(21,22)17-20-14-5-3-4-6-15(14)24-17/h3-6,9H,7-8H2,1-2H3

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)=67.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.524 g/mol  logS: -5.81952  SlogP: 3.74582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316189  Sterimol/B1: 3.93117  Sterimol/B2: 3.98552  Sterimol/B3: 4.20652
  Sterimol/B4: 6.48052  Sterimol/L: 19.6565 
 
 Surface and Volume Properties
  Accessible surface: 642.396  Positive charged surface: 316.99  Negative charged surface: 325.406  Volume: 335.375
  Hydrophobic surface: 458.413  Hydrophilic surface: 183.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.