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


PUBCHEM-ZINC01045751

 MMsINC code: MMs02760631
Type: Neutral
Formula: C20H18N4OS
SMILES:   S=C(Nc1ccc(Oc2ccc(\N=C\c3ccncc3)cc2)cc1)NC
InChI:   InChI=1/C20H18N4OS/c1-21-20(26)24-17-4-8-19(9-5-17)25-18-6-2-16(3-7-18)23-14-15-10-12-22-13-11-15/h2-14H,1H3,(H2,21,24,26)/b23-14+

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)=114.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -5.09414  SlogP: 4.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369966  Sterimol/B1: 2.22699  Sterimol/B2: 3.03822  Sterimol/B3: 4.48073
  Sterimol/B4: 8.32178  Sterimol/L: 20.5521 
 
 Surface and Volume Properties
  Accessible surface: 650.469  Positive charged surface: 437.468  Negative charged surface: 213.002  Volume: 344.875
  Hydrophobic surface: 520.359  Hydrophilic surface: 130.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02760632
PUBCHEM-ZINC01045751