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


NCID-ZINC05519190

 MMsINC code: MMs02469938
Type: Neutral
Formula: C15H17N4OS4+
SMILES:   [S+](CCCNC(=O)c1nc(sc1)-c1nc(sc1)-c1ncsc1)(C)C
InChI:   InChI=1/C15H16N4OS4/c1-24(2)5-3-4-16-13(20)10-7-22-15(18-10)12-8-23-14(19-12)11-6-21-9-17-11/h6-9H,3-5H2,1-2H3/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)=59.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.592 g/mol  logS: -4.66501  SlogP: 3.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228232  Sterimol/B1: 2.22188  Sterimol/B2: 4.09304  Sterimol/B3: 4.96885
  Sterimol/B4: 8.85539  Sterimol/L: 17.2982 
 
 Surface and Volume Properties
  Accessible surface: 670.936  Positive charged surface: 372.619  Negative charged surface: 298.317  Volume: 345.5
  Hydrophobic surface: 463.329  Hydrophilic surface: 207.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.