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


IBS-ZINC00044492

 MMsINC code: MMs01728741
Type: Neutral
Formula: C18H21N3S2
SMILES:   s1cccc1-c1nnc(SCc2ccc(cc2)C(C)(C)C)n1C
InChI:   InChI=1/C18H21N3S2/c1-18(2,3)14-9-7-13(8-10-14)12-23-17-20-19-16(21(17)4)15-6-5-11-22-15/h5-11H,12H2,1-4H3

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)=70.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.519 g/mol  logS: -7.59622  SlogP: 5.759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385229  Sterimol/B1: 2.60372  Sterimol/B2: 2.97649  Sterimol/B3: 4.30477
  Sterimol/B4: 4.96217  Sterimol/L: 19.9275 
 
 Surface and Volume Properties
  Accessible surface: 611.982  Positive charged surface: 357.449  Negative charged surface: 254.533  Volume: 336.625
  Hydrophobic surface: 483.787  Hydrophilic surface: 128.195
 
 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.