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


IFLAB-ZINC02717935

 MMsINC code: MMs02001120
Type: Neutral
Formula: C17H14N6O2S2
SMILES:   s1ccnc1NC(=O)CSC=1NC(=O)c2c(n(nc2)-c2ccc(cc2)C)N=1
InChI:   InChI=1/C17H14N6O2S2/c1-10-2-4-11(5-3-10)23-14-12(8-19-23)15(25)22-17(21-14)27-9-13(24)20-16-18-6-7-26-16/h2-8H,9H2,1H3,(H,18,20,24)(H,21,22,25)

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)=68.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.471 g/mol  logS: -5.64618  SlogP: 2.74002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179684  Sterimol/B1: 1.99985  Sterimol/B2: 2.74627  Sterimol/B3: 2.78781
  Sterimol/B4: 11.6635  Sterimol/L: 17.0877 
 
 Surface and Volume Properties
  Accessible surface: 630.367  Positive charged surface: 344.562  Negative charged surface: 285.805  Volume: 339.125
  Hydrophobic surface: 421.853  Hydrophilic surface: 208.514
 
 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.