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


PUBCHEM-ZINC00633991

 MMsINC code: MMs02716892
Type: Neutral
Formula: C17H17N5O2S2
SMILES:   s1cccc1C(=O)NCc1nnc(SCC(=O)Nc2ccccc2)n1C
InChI:   InChI=1/C17H17N5O2S2/c1-22-14(10-18-16(24)13-8-5-9-25-13)20-21-17(22)26-11-15(23)19-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,24)(H,19,23)

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)=55.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.488 g/mol  logS: -5.04948  SlogP: 3.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347901  Sterimol/B1: 2.22184  Sterimol/B2: 2.5675  Sterimol/B3: 5.1688
  Sterimol/B4: 7.39038  Sterimol/L: 21.9996 
 
 Surface and Volume Properties
  Accessible surface: 660.046  Positive charged surface: 359.612  Negative charged surface: 300.434  Volume: 345.625
  Hydrophobic surface: 493.786  Hydrophilic surface: 166.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.