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


PUBCHEM-ZINC04682394

 MMsINC code: MMs03155756
Type: Neutral
Formula: C17H18N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)CNC(=O)c1ccccc1)C
InChI:   InChI=1/C17H18N6O2S2/c1-11-9-26-16(19-11)20-14(24)10-27-17-22-21-13(23(17)2)8-18-15(25)12-6-4-3-5-7-12/h3-7,9H,8,10H2,1-2H3,(H,18,25)(H,19,20,24)

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)=56.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.503 g/mol  logS: -5.02757  SlogP: 2.86642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287744  Sterimol/B1: 3.01689  Sterimol/B2: 3.88154  Sterimol/B3: 4.45352
  Sterimol/B4: 5.85872  Sterimol/L: 23.2158 
 
 Surface and Volume Properties
  Accessible surface: 689.896  Positive charged surface: 396.959  Negative charged surface: 292.937  Volume: 356.625
  Hydrophobic surface: 490.384  Hydrophilic surface: 199.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.