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


NCID-ZINC05160300

 MMsINC code: MMs02445251
Type: Neutral
Formula: C16H23N4O2S3+
SMILES:   [S+](CCCNC(=O)c1nc(sc1)-c1nc(sc1)CCNC(=O)C)(C)C
InChI:   InChI=1/C16H22N4O2S3/c1-11(21)17-7-5-14-19-13(10-23-14)16-20-12(9-24-16)15(22)18-6-4-8-25(2)3/h9-10H,4-8H2,1-3H3,(H-,17,18,21,22)/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)=41.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.584 g/mol  logS: -3.1877  SlogP: 1.94297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222178  Sterimol/B1: 2.912  Sterimol/B2: 4.16117  Sterimol/B3: 4.55934
  Sterimol/B4: 6.99517  Sterimol/L: 22.926 
 
 Surface and Volume Properties
  Accessible surface: 717.352  Positive charged surface: 443.599  Negative charged surface: 273.753  Volume: 366.25
  Hydrophobic surface: 522.541  Hydrophilic surface: 194.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.