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


CHEMBRIDGE-ZINC00100023

 MMsINC code: MMs00587906
Type: Neutral
Formula: C14H19N3OS2
SMILES:   s1c2CC(CCc2c2c1nc(SCC(O)C)nc2N)C
InChI:   InChI=1/C14H19N3OS2/c1-7-3-4-9-10(5-7)20-13-11(9)12(15)16-14(17-13)19-6-8(2)18/h7-8,18H,3-6H2,1-2H3,(H2,15,16,17)/t7-,8-/m0/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)=32.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.458 g/mol  logS: -5.93665  SlogP: 2.87114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236682  Sterimol/B1: 2.96363  Sterimol/B2: 3.11182  Sterimol/B3: 3.67814
  Sterimol/B4: 5.05528  Sterimol/L: 17.5221 
 
 Surface and Volume Properties
  Accessible surface: 532.75  Positive charged surface: 347.634  Negative charged surface: 180.54  Volume: 283.375
  Hydrophobic surface: 321.464  Hydrophilic surface: 211.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.