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


IBS-ZINC02225364

 MMsINC code: MMs01808368
Type: Neutral
Formula: C13H17N3OS2
SMILES:   s1c2CCCCc2c2c1nc(SC)nc2NCCO
InChI:   InChI=1/C13H17N3OS2/c1-18-13-15-11(14-6-7-17)10-8-4-2-3-5-9(8)19-12(10)16-13/h17H,2-7H2,1H3,(H,14,15,16)

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)=34.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.431 g/mol  logS: -5.1698  SlogP: 2.69614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491839  Sterimol/B1: 2.86315  Sterimol/B2: 3.06681  Sterimol/B3: 3.5085
  Sterimol/B4: 8.537  Sterimol/L: 14.0397 
 
 Surface and Volume Properties
  Accessible surface: 517.549  Positive charged surface: 347.611  Negative charged surface: 164.451  Volume: 270.625
  Hydrophobic surface: 379.312  Hydrophilic surface: 138.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.