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


PUBCHEM-ZINC00969086

 MMsINC code: MMs02746303
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C17H19N5O3S/c1-24-12-4-3-11(7-13(12)25-2)5-6-18-14(23)8-26-17-15-16(20-9-19-15)21-10-22-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,23)(H,19,20,21,22)

Download   format file 
Drug Similarity  |  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)=92.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -4.9073  SlogP: 1.82107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443827  Sterimol/B1: 2.14835  Sterimol/B2: 3.73067  Sterimol/B3: 5.1895
  Sterimol/B4: 7.29781  Sterimol/L: 21.5285 
 
 Surface and Volume Properties
  Accessible surface: 663.979  Positive charged surface: 511.259  Negative charged surface: 152.719  Volume: 339.875
  Hydrophobic surface: 448.278  Hydrophilic surface: 215.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.