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


PUBCHEM-ZINC04590812

 MMsINC code: MMs03138648
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c(nnc1NC(=O)C(NC(=O)Cc1sccc1)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O2S2/c1-12(2)17(21-16(25)11-15-5-4-10-27-15)18(26)22-20-24-23-19(28-20)14-8-6-13(3)7-9-14/h4-10,12,17H,11H2,1-3H3,(H,21,25)(H,22,24,26)/t17-/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)=92.8769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -7.22412  SlogP: 3.89699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338818  Sterimol/B1: 3.33158  Sterimol/B2: 3.74635  Sterimol/B3: 3.75234
  Sterimol/B4: 6.24068  Sterimol/L: 23.0545 
 
 Surface and Volume Properties
  Accessible surface: 701.388  Positive charged surface: 375.9  Negative charged surface: 325.487  Volume: 380.875
  Hydrophobic surface: 553.822  Hydrophilic surface: 147.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.