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


IBS-ZINC00447343

 MMsINC code: MMs01736190
Type: Neutral
Formula: C16H21N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCC(C)=C)nc2N
InChI:   InChI=1/C16H21N3OS2/c1-5-16(4)6-10-11(7-20-16)22-14-12(10)13(17)18-15(19-14)21-8-9(2)3/h2,5-8H2,1,3-4H3,(H2,17,18,19)/t16-/m1/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)=56.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.496 g/mol  logS: -6.03031  SlogP: 4.44947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434282  Sterimol/B1: 2.69317  Sterimol/B2: 3.46485  Sterimol/B3: 3.61327
  Sterimol/B4: 6.40706  Sterimol/L: 17.9251 
 
 Surface and Volume Properties
  Accessible surface: 574.855  Positive charged surface: 352.36  Negative charged surface: 216.929  Volume: 316.375
  Hydrophobic surface: 349.551  Hydrophilic surface: 225.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.