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


CHEMDIV-ZINC01784870

 MMsINC code: MMs00868254
Type: Neutral
Formula: C21H18N4O3S
SMILES:   s1c2N=NN(CC(=O)Nc3ccccc3OCC)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C21H18N4O3S/c1-2-28-17-11-7-6-10-16(17)22-19(26)13-25-21(27)15-12-18(29-20(15)23-24-25)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,22,26)

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)=114.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -6.48893  SlogP: 4.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640543  Sterimol/B1: 2.16995  Sterimol/B2: 4.28284  Sterimol/B3: 4.3966
  Sterimol/B4: 7.98355  Sterimol/L: 20.3419 
 
 Surface and Volume Properties
  Accessible surface: 677.765  Positive charged surface: 359.355  Negative charged surface: 318.41  Volume: 367.375
  Hydrophobic surface: 576.87  Hydrophilic surface: 100.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.