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


CHEMDIV-ZINC06877688

 MMsINC code: MMs01053181
Type: Neutral
Formula: C18H16N4O2S
SMILES:   S(Cc1nc(oc1C)-c1ccc(OC)cc1)c1[nH]c2cccnc2n1
InChI:   InChI=1/C18H16N4O2S/c1-11-15(10-25-18-21-14-4-3-9-19-16(14)22-18)20-17(24-11)12-5-7-13(23-2)8-6-12/h3-9H,10H2,1-2H3,(H,19,21,22)

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)=66.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -7.19142  SlogP: 4.48862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281198  Sterimol/B1: 2.21712  Sterimol/B2: 3.64579  Sterimol/B3: 3.79355
  Sterimol/B4: 7.93471  Sterimol/L: 20.6948 
 
 Surface and Volume Properties
  Accessible surface: 625.681  Positive charged surface: 403.23  Negative charged surface: 222.452  Volume: 322.875
  Hydrophobic surface: 479.217  Hydrophilic surface: 146.464
 
 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.