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


IBS-ZINC00530869

 MMsINC code: MMs01747706
Type: Neutral
Formula: C16H17N3S2
SMILES:   s1cccc1-c1nnc(SCc2cc(C)c(cc2)C)n1C
InChI:   InChI=1/C16H17N3S2/c1-11-6-7-13(9-12(11)2)10-21-16-18-17-15(19(16)3)14-5-4-8-20-14/h4-9H,10H2,1-3H3

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)=57.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.465 g/mol  logS: -6.52448  SlogP: 5.07834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499821  Sterimol/B1: 3.07576  Sterimol/B2: 3.583  Sterimol/B3: 4.15806
  Sterimol/B4: 4.27469  Sterimol/L: 18.6781 
 
 Surface and Volume Properties
  Accessible surface: 567.406  Positive charged surface: 317.398  Negative charged surface: 250.009  Volume: 301.125
  Hydrophobic surface: 494.845  Hydrophilic surface: 72.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.