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


CHEMDIV-ZINC06749403

 MMsINC code: MMs01012096
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)Nc2c(cccc2C)C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-4-17-22-23(11-18(25)21-19-12(2)6-5-7-13(19)3)20(26)15-10-16-14(24(15)17)8-9-27-16/h5-10H,4,11H2,1-3H3,(H,21,25)

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)=118.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.65374  SlogP: 3.98574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084352  Sterimol/B1: 2.32843  Sterimol/B2: 3.46387  Sterimol/B3: 4.63616
  Sterimol/B4: 8.25665  Sterimol/L: 17.1298 
 
 Surface and Volume Properties
  Accessible surface: 632.64  Positive charged surface: 353.37  Negative charged surface: 279.27  Volume: 354.875
  Hydrophobic surface: 530.671  Hydrophilic surface: 101.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.