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


NCID-ZINC05519187

 MMsINC code: MMs02469937
Type: Neutral
Formula: C13H18N3OS3+
SMILES:   [S+](CCCNC(=O)c1nc(sc1)-c1nc(sc1)C)(C)C
InChI:   InChI=1/C13H17N3OS3/c1-9-15-11(8-18-9)13-16-10(7-19-13)12(17)14-5-4-6-20(2)3/h7-8H,4-6H2,1-3H3/p+1

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)=40.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.505 g/mol  logS: -3.13321  SlogP: 2.57282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266328  Sterimol/B1: 1.99246  Sterimol/B2: 2.63079  Sterimol/B3: 3.6195
  Sterimol/B4: 9.57158  Sterimol/L: 17.4071 
 
 Surface and Volume Properties
  Accessible surface: 594.343  Positive charged surface: 348.574  Negative charged surface: 245.769  Volume: 299.625
  Hydrophobic surface: 451.311  Hydrophilic surface: 143.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.